1-benzhydrylsulfanylcyclohexane-1-carboxamide

C20H23NOS — CID 11960411

IUPAC1-benzhydrylsulfanylcyclohexane-1-carboxamide
SMILESNC(=O)C1(SC(c2ccccc2)c2ccccc2)CCCCC1
InChIInChI=1S/C20H23NOS/c21-19(22)20(14-8-3-9-15-20)23-18(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H2,21,22)
InChIKeyRKRBZWUNUJCRSQ-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.70
Rot. Bonds5

About 1-benzhydrylsulfanylcyclohexane-1-carboxamide

1-benzhydrylsulfanylcyclohexane-1-carboxamide (PubChem CID 11960411) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-benzhydrylsulfanylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-benzhydrylsulfanylcyclohexane-1-carboxamide
PubChem CID11960411
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name1-benzhydrylsulfanylcyclohexane-1-carboxamide
SMILESNC(=O)C1(SC(c2ccccc2)c2ccccc2)CCCCC1
InChIInChI=1S/C20H23NOS/c21-19(22)20(14-8-3-9-15-20)23-18(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H2,21,22)
InChIKeyRKRBZWUNUJCRSQ-UHFFFAOYSA-N
XLogP4.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylsulfanylcyclohexane-1-carboxamide?
The IUPAC name of 1-benzhydrylsulfanylcyclohexane-1-carboxamide (CID 11960411) is 1-benzhydrylsulfanylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-benzhydrylsulfanylcyclohexane-1-carboxamide?
The canonical SMILES for 1-benzhydrylsulfanylcyclohexane-1-carboxamide is NC(=O)C1(SC(c2ccccc2)c2ccccc2)CCCCC1.
What is the InChIKey of 1-benzhydrylsulfanylcyclohexane-1-carboxamide?
The InChIKey is RKRBZWUNUJCRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c21-19(22)20(14-8-3-9-15-20)23-18(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H2,21,22).
What are the key properties of 1-benzhydrylsulfanylcyclohexane-1-carboxamide?
1-benzhydrylsulfanylcyclohexane-1-carboxamide has a molecular weight of 325.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylsulfanylcyclohexane-1-carboxamide is sourced from PubChem (CID 11960411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).