2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

C14H17F3N2OS — CID 62361318

IUPAC2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1NC1CCCCC1O
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)8-5-6-10(9(7-8)13(18)21)19-11-3-1-2-4-12(11)20/h5-7,11-12,19-20H,1-4H2,(H2,18,21)
InChIKeyGAAYTMQYVCQGNH-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.06
Rot. Bonds3

About 2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 62361318) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID62361318
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1NC1CCCCC1O
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)8-5-6-10(9(7-8)13(18)21)19-11-3-1-2-4-12(11)20/h5-7,11-12,19-20H,1-4H2,(H2,18,21)
InChIKeyGAAYTMQYVCQGNH-UHFFFAOYSA-N
XLogP3.06
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (CID 62361318) is 2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1NC1CCCCC1O.
What is the InChIKey of 2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is GAAYTMQYVCQGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c15-14(16,17)8-5-6-10(9(7-8)13(18)21)19-11-3-1-2-4-12(11)20/h5-7,11-12,19-20H,1-4H2,(H2,18,21).
What are the key properties of 2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 318.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 62361318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).