1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea

C17H24F3N3S — CID 132580566

IUPAC1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea
SMILESCN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H24F3N3S/c1-23(2)14-11-7-6-10-13(14)21-16(24)22-15(17(18,19)20)12-8-4-3-5-9-12/h3-5,8-9,13-15H,6-7,10-11H2,1-2H3,(H2,21,22,24)/t13-,14-,15-/m1/s1
InChIKeyVGSAJJXXGQLKJY-RBSFLKMASA-N
MW359.46 g/mol
LogP3.63
Rot. Bonds4

About 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea

1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea (PubChem CID 132580566) 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-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea
PubChem CID132580566
Molecular FormulaC17H24F3N3S
Molecular Weight359.46 g/mol
Exact Mass359.16
IUPAC Name1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea
SMILESCN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H24F3N3S/c1-23(2)14-11-7-6-10-13(14)21-16(24)22-15(17(18,19)20)12-8-4-3-5-9-12/h3-5,8-9,13-15H,6-7,10-11H2,1-2H3,(H2,21,22,24)/t13-,14-,15-/m1/s1
InChIKeyVGSAJJXXGQLKJY-RBSFLKMASA-N
XLogP3.63
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.63
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-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea?
The IUPAC name of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea (CID 132580566) is 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea?
The canonical SMILES for 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea is CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea?
The InChIKey is VGSAJJXXGQLKJY-RBSFLKMASA-N. The full InChI is InChI=1S/C17H24F3N3S/c1-23(2)14-11-7-6-10-13(14)21-16(24)22-15(17(18,19)20)12-8-4-3-5-9-12/h3-5,8-9,13-15H,6-7,10-11H2,1-2H3,(H2,21,22,24)/t13-,14-,15-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea?
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea has a molecular weight of 359.46 g/mol, XLogP of 3.63, 4 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-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea is sourced from PubChem (CID 132580566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).