1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea

C30H57N7O15S3 — CID 10533592

IUPAC1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea
SMILESCO[C@H]1O[C@H](CNC(=S)NCCN(CCNC(=S)NC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)CCNC(=S)NC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H57N7O15S3/c1-47-25-22(44)19(41)16(38)13(50-25)10-34-28(53)31-4-7-37(8-5-32-29(54)35-11-14-17(39)20(42)23(45)26(48-2)51-14)9-6-33-30(55)36-12-15-18(40)21(43)24(46)27(49-3)52-15/h13-27,38-46H,4-12H2,1-3H3,(H2,31,34,53)(H2,32,35,54)(H2,33,36,55)/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyWUKDNFCBNVAMDA-SDYANQNBSA-N
MW852.02 g/mol
LogP-7.96
Rot. Bonds18

About 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea

1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea (PubChem CID 10533592) has the molecular formula C30H57N7O15S3 and a molecular weight of 852.02 g/mol. Its IUPAC name is 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea
PubChem CID10533592
Molecular FormulaC30H57N7O15S3
Molecular Weight852.02 g/mol
Exact Mass851.31
IUPAC Name1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea
SMILESCO[C@H]1O[C@H](CNC(=S)NCCN(CCNC(=S)NC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)CCNC(=S)NC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H57N7O15S3/c1-47-25-22(44)19(41)16(38)13(50-25)10-34-28(53)31-4-7-37(8-5-32-29(54)35-11-14-17(39)20(42)23(45)26(48-2)51-14)9-6-33-30(55)36-12-15-18(40)21(43)24(46)27(49-3)52-15/h13-27,38-46H,4-12H2,1-3H3,(H2,31,34,53)(H2,32,35,54)(H2,33,36,55)/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyWUKDNFCBNVAMDA-SDYANQNBSA-N
XLogP-7.96
TPSA312.87 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.02
LogP ≤ 5-7.96
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea with MolForge

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Related Compounds

1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea
CID 89041327
2,2-dimethyl-N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanamide
CID 11616084
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanamide
CID 11708716
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxyoxane-3,4,5-triol
CID 11301152
1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea
CID 124921536
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea?
The IUPAC name of 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea (CID 10533592) is 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea is CO[C@H]1O[C@H](CNC(=S)NCCN(CCNC(=S)NC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)CCNC(=S)NC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea?
The InChIKey is WUKDNFCBNVAMDA-SDYANQNBSA-N. The full InChI is InChI=1S/C30H57N7O15S3/c1-47-25-22(44)19(41)16(38)13(50-25)10-34-28(53)31-4-7-37(8-5-32-29(54)35-11-14-17(39)20(42)23(45)26(48-2)51-14)9-6-33-30(55)36-12-15-18(40)21(43)24(46)27(49-3)52-15/h13-27,38-46H,4-12H2,1-3H3,(H2,31,34,53)(H2,32,35,54)(H2,33,36,55)/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+/m1/s1.
What are the key properties of 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea?
1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea has a molecular weight of 852.02 g/mol, XLogP of -7.96, 18 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea is sourced from PubChem (CID 10533592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).