N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide

C16H22N2OS — CID 1226753

IUPACN-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)N(C)C1CCCCC1
InChIInChI=1S/C16H22N2OS/c1-12-8-6-7-11-14(12)15(19)17-16(20)18(2)13-9-4-3-5-10-13/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,17,19,20)
InChIKeySVCCXMTWKFWWDH-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.27
Rot. Bonds2

About N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide

N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide (PubChem CID 1226753) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide
PubChem CID1226753
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)N(C)C1CCCCC1
InChIInChI=1S/C16H22N2OS/c1-12-8-6-7-11-14(12)15(19)17-16(20)18(2)13-9-4-3-5-10-13/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,17,19,20)
InChIKeySVCCXMTWKFWWDH-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide (CID 1226753) is N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)N(C)C1CCCCC1.
What is the InChIKey of N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide?
The InChIKey is SVCCXMTWKFWWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-12-8-6-7-11-14(12)15(19)17-16(20)18(2)13-9-4-3-5-10-13/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,17,19,20).
What are the key properties of N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide?
N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide has a molecular weight of 290.43 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl(methyl)carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 1226753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).