1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea

C24H20F12N4S2 — CID 10146302

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)N[C@H]2CCCC[C@H]2NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F12N4S2/c25-21(26,27)11-5-12(22(28,29)30)8-15(7-11)37-19(41)39-17-3-1-2-4-18(17)40-20(42)38-16-9-13(23(31,32)33)6-14(10-16)24(34,35)36/h5-10,17-18H,1-4H2,(H2,37,39,41)(H2,38,40,42)/t17-,18+
InChIKeyVALSAKIMMYEMHC-HDICACEKSA-N
MW656.56 g/mol
LogP8.35
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea (PubChem CID 10146302) has the molecular formula C24H20F12N4S2 and a molecular weight of 656.56 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
PubChem CID10146302
Molecular FormulaC24H20F12N4S2
Molecular Weight656.56 g/mol
Exact Mass656.09
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)N[C@H]2CCCC[C@H]2NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F12N4S2/c25-21(26,27)11-5-12(22(28,29)30)8-15(7-11)37-19(41)39-17-3-1-2-4-18(17)40-20(42)38-16-9-13(23(31,32)33)6-14(10-16)24(34,35)36/h5-10,17-18H,1-4H2,(H2,37,39,41)(H2,38,40,42)/t17-,18+
InChIKeyVALSAKIMMYEMHC-HDICACEKSA-N
XLogP8.35
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.56
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide
CID 102307608
1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea
CID 102154821
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 87414248
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea
CID 102593441
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 118684831
1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide
CID 102074713
N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide
CID 101341361
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea (CID 10146302) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea is FC(F)(F)c1cc(NC(=S)N[C@H]2CCCC[C@H]2NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea?
The InChIKey is VALSAKIMMYEMHC-HDICACEKSA-N. The full InChI is InChI=1S/C24H20F12N4S2/c25-21(26,27)11-5-12(22(28,29)30)8-15(7-11)37-19(41)39-17-3-1-2-4-18(17)40-20(42)38-16-9-13(23(31,32)33)6-14(10-16)24(34,35)36/h5-10,17-18H,1-4H2,(H2,37,39,41)(H2,38,40,42)/t17-,18+.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea has a molecular weight of 656.56 g/mol, XLogP of 8.35, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea is sourced from PubChem (CID 10146302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).