1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea

C60H86N4O7S2 — CID 15423266

IUPAC1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea
SMILESCCCCC(CC)CNC(=S)NCCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOCCOc1c(cccc1Cc1cccc(c1OCCCNC(=S)NCC(CC)CCCC)C3)C2
InChIInChI=1S/C60H86N4O7S2/c1-5-9-17-45(7-3)43-63-59(72)61-27-15-29-68-55-47-19-11-20-48(55)40-52-24-14-26-54-42-50-22-12-21-49(56(50)69-30-16-28-62-60(73)64-44-46(8-4)18-10-6-2)41-53-25-13-23-51(39-47)57(53)70-37-35-66-33-31-65-32-34-67-36-38-71-58(52)54/h11-14,19-26,45-46H,5-10,15-18,27-44H2,1-4H3,(H2,61,63,72)(H2,62,64,73)
InChIKeyPCDZHUQCWZVYKP-UHFFFAOYSA-N
MW1039.50 g/mol
LogP11.08
Rot. Bonds22

About 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea

1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea (PubChem CID 15423266) has the molecular formula C60H86N4O7S2 and a molecular weight of 1039.50 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea
PubChem CID15423266
Molecular FormulaC60H86N4O7S2
Molecular Weight1039.50 g/mol
Exact Mass1038.59
IUPAC Name1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea
SMILESCCCCC(CC)CNC(=S)NCCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOCCOc1c(cccc1Cc1cccc(c1OCCCNC(=S)NCC(CC)CCCC)C3)C2
InChIInChI=1S/C60H86N4O7S2/c1-5-9-17-45(7-3)43-63-59(72)61-27-15-29-68-55-47-19-11-20-48(55)40-52-24-14-26-54-42-50-22-12-21-49(56(50)69-30-16-28-62-60(73)64-44-46(8-4)18-10-6-2)41-53-25-13-23-51(39-47)57(53)70-37-35-66-33-31-65-32-34-67-36-38-71-58(52)54/h11-14,19-26,45-46H,5-10,15-18,27-44H2,1-4H3,(H2,61,63,72)(H2,62,64,73)
InChIKeyPCDZHUQCWZVYKP-UHFFFAOYSA-N
XLogP11.08
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.50
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea with MolForge

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Related Compounds

bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane
CID 139089839
12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene
CID 131884710
40,41-diethoxy-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
CID 10579962
20a,21a,22a,24a,25a,26a,28a,29a,30a,32a,33a,34a-dodecapropoxy-30,33,36,89,92,95-hexaoxahenicosacyclo[95.21.1.16,28.110,14.116,20.122,26.138,60.140,44.146,50.152,56.165,87.169,73.175,79.181,85.199,103.1105,109.1111,115.08,29.037,58.067,88.096,117]tetratriacontahecta-a(99),1(18a),1a(2a),3,3a(22a),5a(6a),6(31a),7,7a(8a),9a(21a),10,11a(20a),12,12a(13a),14(34a),14a(15a),16,17a(96),18,19a(97),20(33a),22(32a),23,23a(87),24a(81),25,25a(75),26a(73),27a(60),28,28a(52),29a(46),30a(44),37,40,42,47,49,53,55,58,62,65,67(88),69,71,76,78,82,84-pentacontaene
CID 146034820
1-(2-ethylhexyl)-3-(furan-2-ylmethyl)thiourea
CID 19651782
3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
CID 2725030
2a,5a,8a,13,16,19,22a,25a,28a,31a,33,34a,36,37a,39,53,56,59,62,65,68,82,85,88-tetracosaoxanonadecacyclo[108.28.1.111,120.121,90.131,100.141,70.151,80.05,138.07,12.020,25.027,32.040,45.047,52.069,74.076,81.089,94.096,101.0109,114.0116,121]tetratetracontahecta-a(1a),1(38a),2,4,7(12),8,9a(10a),10,11a(12a),13a(14a),16a(21a),17a(18a),19a(20a),20(25),21,23,27,29,31,40(45),41,43,47(52),48,50,69,71,73,76,78,80,89(94),90,92,96,98-hexatriacontaene
CID 101223802
43,44-bis(phenylmethoxy)-3,6,9,12,15,18-hexaoxahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1(35),2(32),19(24),20,22,26,28,30(44),33,37(43),38,40-dodecaene
CID 102167065
49,50,51-tris(phenylmethoxy)-25,28,31,34,37,40-hexaoxaheptacyclo[21.18.7.17,11.113,17.143,47.05,41.019,24]henpentaconta-1(41),2,4,7(51),8,10,13,15,17(50),19,21,23,43(49),44,46-pentadecaene
CID 10898374
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea
CID 19651784
37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione
CID 177463511
1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea
CID 19651728

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea?
The IUPAC name of 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea (CID 15423266) is 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea.
What is the SMILES notation for 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea?
The canonical SMILES for 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea is CCCCC(CC)CNC(=S)NCCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOCCOc1c(cccc1Cc1cccc(c1OCCCNC(=S)NCC(CC)CCCC)C3)C2.
What is the InChIKey of 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea?
The InChIKey is PCDZHUQCWZVYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86N4O7S2/c1-5-9-17-45(7-3)43-63-59(72)61-27-15-29-68-55-47-19-11-20-48(55)40-52-24-14-26-54-42-50-22-12-21-49(56(50)69-30-16-28-62-60(73)64-44-46(8-4)18-10-6-2)41-53-25-13-23-51(39-47)57(53)70-37-35-66-33-31-65-32-34-67-36-38-71-58(52)54/h11-14,19-26,45-46H,5-10,15-18,27-44H2,1-4H3,(H2,61,63,72)(H2,62,64,73).
What are the key properties of 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea?
1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea has a molecular weight of 1039.50 g/mol, XLogP of 11.08, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-[3-[[41-[3-(2-ethylhexylcarbamothioylamino)propoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23,25,27(41),29,31,34(40),35,37-dodecaen-40-yl]oxy]propyl]thiourea is sourced from PubChem (CID 15423266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).