N-[(2-chlorophenyl)methyl]thiane-4-carboxamide

C13H16ClNOS — CID 110851376

IUPACN-[(2-chlorophenyl)methyl]thiane-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCSCC1
InChIInChI=1S/C13H16ClNOS/c14-12-4-2-1-3-11(12)9-15-13(16)10-5-7-17-8-6-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyLNCIXWIKTGWQBM-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.10
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]thiane-4-carboxamide

N-[(2-chlorophenyl)methyl]thiane-4-carboxamide (PubChem CID 110851376) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]thiane-4-carboxamide
PubChem CID110851376
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC NameN-[(2-chlorophenyl)methyl]thiane-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCSCC1
InChIInChI=1S/C13H16ClNOS/c14-12-4-2-1-3-11(12)9-15-13(16)10-5-7-17-8-6-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyLNCIXWIKTGWQBM-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
N-[2-[(2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 113218812
(1R)-N-[(2-chlorophenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 9401002
4-N-[(2-chlorophenyl)methyl]-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109148482
N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 5167507
N-[(2-methylphenyl)methyl]thiolane-3-carboxamide
CID 110850669
3-amino-N-[(2-chlorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119673508
1-N-[(2-chlorophenyl)methyl]-4-N-(2-fluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109148495
1-(2-amino-2-oxoethyl)-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 16909154
N-[(2-chlorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3448161
N-[(2-chlorophenyl)methylcarbamoyl]piperidine-4-carboxamide
CID 108897742

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]thiane-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]thiane-4-carboxamide (CID 110851376) is N-[(2-chlorophenyl)methyl]thiane-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]thiane-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]thiane-4-carboxamide is O=C(NCc1ccccc1Cl)C1CCSCC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]thiane-4-carboxamide?
The InChIKey is LNCIXWIKTGWQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c14-12-4-2-1-3-11(12)9-15-13(16)10-5-7-17-8-6-10/h1-4,10H,5-9H2,(H,15,16).
What are the key properties of N-[(2-chlorophenyl)methyl]thiane-4-carboxamide?
N-[(2-chlorophenyl)methyl]thiane-4-carboxamide has a molecular weight of 269.80 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]thiane-4-carboxamide is sourced from PubChem (CID 110851376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).