N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide

C27H35N3O3S — CID 4935816

IUPACN-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35N3O3S/c1-3-4-10-19-33-22-17-15-20(16-18-22)25(31)29-27(34)30(2)24-14-9-8-13-23(24)26(32)28-21-11-6-5-7-12-21/h8-9,13-18,21H,3-7,10-12,19H2,1-2H3,(H,28,32)(H,29,31,34)
InChIKeyDFBZTJSZRLVJKW-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.47
Rot. Bonds9

About N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide

N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide (PubChem CID 4935816) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
PubChem CID4935816
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC NameN-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35N3O3S/c1-3-4-10-19-33-22-17-15-20(16-18-22)25(31)29-27(34)30(2)24-14-9-8-13-23(24)26(32)28-21-11-6-5-7-12-21/h8-9,13-18,21H,3-7,10-12,19H2,1-2H3,(H,28,32)(H,29,31,34)
InChIKeyDFBZTJSZRLVJKW-UHFFFAOYSA-N
XLogP5.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide
CID 4938945
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide
CID 4929540
N-cyclohexyl-2-[(4-hexoxybenzoyl)amino]benzamide
CID 4933656
N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide
CID 4934068
N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide
CID 4929502
N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide
CID 4929534
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
4-butoxy-N-cyclobutylbenzamide
CID 71449411
N-cyclohexyl-4-propoxybenzamide
CID 4938429
N-cyclohexyl-2-[(4-methoxybenzoyl)-methylamino]benzamide
CID 4779078
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
CID 17353821

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide?
The IUPAC name of N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide (CID 4935816) is N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide.
What is the SMILES notation for N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide?
The canonical SMILES for N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide is CCCCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide?
The InChIKey is DFBZTJSZRLVJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-3-4-10-19-33-22-17-15-20(16-18-22)25(31)29-27(34)30(2)24-14-9-8-13-23(24)26(32)28-21-11-6-5-7-12-21/h8-9,13-18,21H,3-7,10-12,19H2,1-2H3,(H,28,32)(H,29,31,34).
What are the key properties of N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide?
N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide has a molecular weight of 481.66 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide is sourced from PubChem (CID 4935816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).