1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

C33H27F18N7S3 — CID 56590537

IUPAC1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NCCN(CCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H27F18N7S3/c34-28(35,36)16-7-17(29(37,38)39)11-22(10-16)55-25(59)52-1-4-58(5-2-53-26(60)56-23-12-18(30(40,41)42)8-19(13-23)31(43,44)45)6-3-54-27(61)57-24-14-20(32(46,47)48)9-21(15-24)33(49,50)51/h7-15H,1-6H2,(H2,52,55,59)(H2,53,56,60)(H2,54,57,61)
InChIKeyYLNLOUZDBCHYKQ-UHFFFAOYSA-N
MW959.79 g/mol
LogP10.36
Rot. Bonds12

About 1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (PubChem CID 56590537) has the molecular formula C33H27F18N7S3 and a molecular weight of 959.79 g/mol. Its IUPAC name is 1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
PubChem CID56590537
Molecular FormulaC33H27F18N7S3
Molecular Weight959.79 g/mol
Exact Mass959.12
IUPAC Name1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NCCN(CCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H27F18N7S3/c34-28(35,36)16-7-17(29(37,38)39)11-22(10-16)55-25(59)52-1-4-58(5-2-53-26(60)56-23-12-18(30(40,41)42)8-19(13-23)31(43,44)45)6-3-54-27(61)57-24-14-20(32(46,47)48)9-21(15-24)33(49,50)51/h7-15H,1-6H2,(H2,52,55,59)(H2,53,56,60)(H2,54,57,61)
InChIKeyYLNLOUZDBCHYKQ-UHFFFAOYSA-N
XLogP10.36
TPSA75.42 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.79
LogP ≤ 510.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
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CID 108522216
1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea
CID 166152877
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea
CID 127097937
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 42625366
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 101377090
1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea
CID 102342523

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (CID 56590537) is 1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cc(NC(=S)NCCN(CCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The InChIKey is YLNLOUZDBCHYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F18N7S3/c34-28(35,36)16-7-17(29(37,38)39)11-22(10-16)55-25(59)52-1-4-58(5-2-53-26(60)56-23-12-18(30(40,41)42)8-19(13-23)31(43,44)45)6-3-54-27(61)57-24-14-20(32(46,47)48)9-21(15-24)33(49,50)51/h7-15H,1-6H2,(H2,52,55,59)(H2,53,56,60)(H2,54,57,61).
What are the key properties of 1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea has a molecular weight of 959.79 g/mol, XLogP of 10.36, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 56590537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).