1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea

C44H45F12N7S2 — CID 139254958

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)N[C@H](CC/N=C(/NCC[C@H](Cc2ccccc2)NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCCCC2)Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C44H45F12N7S2/c45-41(46,47)30-22-31(42(48,49)50)25-36(24-30)61-39(64)59-34(20-28-10-4-1-5-11-28)14-16-57-38(63-18-8-3-9-19-63)58-17-15-35(21-29-12-6-2-7-13-29)60-40(65)62-37-26-32(43(51,52)53)23-33(27-37)44(54,55)56/h1-2,4-7,10-13,22-27,34-35H,3,8-9,14-21H2,(H,57,58)(H2,59,61,64)(H2,60,62,65)/t34-,35-/m1/s1
InChIKeyWJHGFCCMOUJHFU-VSJLXWSYSA-N
MW964.00 g/mol
LogP11.47
Rot. Bonds14

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea (PubChem CID 139254958) has the molecular formula C44H45F12N7S2 and a molecular weight of 964.00 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea
PubChem CID139254958
Molecular FormulaC44H45F12N7S2
Molecular Weight964.00 g/mol
Exact Mass963.30
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)N[C@H](CC/N=C(/NCC[C@H](Cc2ccccc2)NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCCCC2)Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C44H45F12N7S2/c45-41(46,47)30-22-31(42(48,49)50)25-36(24-30)61-39(64)59-34(20-28-10-4-1-5-11-28)14-16-57-38(63-18-8-3-9-19-63)58-17-15-35(21-29-12-6-2-7-13-29)60-40(65)62-37-26-32(43(51,52)53)23-33(27-37)44(54,55)56/h1-2,4-7,10-13,22-27,34-35H,3,8-9,14-21H2,(H,57,58)(H2,59,61,64)(H2,60,62,65)/t34-,35-/m1/s1
InChIKeyWJHGFCCMOUJHFU-VSJLXWSYSA-N
XLogP11.47
TPSA75.75 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.00
LogP ≤ 511.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 101377090
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea
CID 102260541
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea
CID 155445967
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea
CID 56649835
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 102599469
(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide
CID 135024080
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea
CID 89493468
(3R,4R)-1,6-diphenyl-2,5-dipyrrolidin-1-ylhexane-3,4-diol
CID 142207135

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea (CID 139254958) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea is FC(F)(F)c1cc(NC(=S)N[C@H](CC/N=C(/NCC[C@H](Cc2ccccc2)NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCCCC2)Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea?
The InChIKey is WJHGFCCMOUJHFU-VSJLXWSYSA-N. The full InChI is InChI=1S/C44H45F12N7S2/c45-41(46,47)30-22-31(42(48,49)50)25-36(24-30)61-39(64)59-34(20-28-10-4-1-5-11-28)14-16-57-38(63-18-8-3-9-19-63)58-17-15-35(21-29-12-6-2-7-13-29)60-40(65)62-37-26-32(43(51,52)53)23-33(27-37)44(54,55)56/h1-2,4-7,10-13,22-27,34-35H,3,8-9,14-21H2,(H,57,58)(H2,59,61,64)(H2,60,62,65)/t34-,35-/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea has a molecular weight of 964.00 g/mol, XLogP of 11.47, 14 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 139254958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).