N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide

C16H22N2O2S — CID 833658

IUPACN-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1
InChIInChI=1S/C16H22N2O2S/c1-18(13-6-4-3-5-7-13)16(21)17-15(19)12-8-10-14(20-2)11-9-12/h8-11,13H,3-7H2,1-2H3,(H,17,19,21)
InChIKeyKLXLPOFFASEWNZ-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.97
Rot. Bonds3

About N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide

N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 833658) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide
PubChem CID833658
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1
InChIInChI=1S/C16H22N2O2S/c1-18(13-6-4-3-5-7-13)16(21)17-15(19)12-8-10-14(20-2)11-9-12/h8-11,13H,3-7H2,1-2H3,(H,17,19,21)
InChIKeyKLXLPOFFASEWNZ-UHFFFAOYSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
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 N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide (CID 833658) is N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1.
What is the InChIKey of N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is KLXLPOFFASEWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-18(13-6-4-3-5-7-13)16(21)17-15(19)12-8-10-14(20-2)11-9-12/h8-11,13H,3-7H2,1-2H3,(H,17,19,21).
What are the key properties of N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide?
N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide has a molecular weight of 306.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl(methyl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 833658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).