1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

C17H24F3N3S — CID 87414248

IUPAC1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(NC(=S)N[C@@H]2CCCC[C@H]2N(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C17H24F3N3S/c1-11-8-12(17(18,19)20)10-13(9-11)21-16(24)22-14-6-4-5-7-15(14)23(2)3/h8-10,14-15H,4-7H2,1-3H3,(H2,21,22,24)/t14-,15-/m1/s1
InChIKeyAZUGIQCIWWISDI-HUUCEWRRSA-N
MW359.46 g/mol
LogP4.17
Rot. Bonds3

About 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 87414248) has the molecular formula C17H24F3N3S and a molecular weight of 359.46 g/mol. Its IUPAC name is 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
PubChem CID87414248
Molecular FormulaC17H24F3N3S
Molecular Weight359.46 g/mol
Exact Mass359.16
IUPAC Name1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(NC(=S)N[C@@H]2CCCC[C@H]2N(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C17H24F3N3S/c1-11-8-12(17(18,19)20)10-13(9-11)21-16(24)22-14-6-4-5-7-15(14)23(2)3/h8-10,14-15H,4-7H2,1-3H3,(H2,21,22,24)/t14-,15-/m1/s1
InChIKeyAZUGIQCIWWISDI-HUUCEWRRSA-N
XLogP4.17
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (CID 87414248) is 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is Cc1cc(NC(=S)N[C@@H]2CCCC[C@H]2N(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is AZUGIQCIWWISDI-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24F3N3S/c1-11-8-12(17(18,19)20)10-13(9-11)21-16(24)22-14-6-4-5-7-15(14)23(2)3/h8-10,14-15H,4-7H2,1-3H3,(H2,21,22,24)/t14-,15-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 359.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 87414248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).