4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide

C21H25N3O2S — CID 8624627

IUPAC4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=S)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C21H25N3O2S/c1-26-19-13-11-17(12-14-19)22-20(25)15-7-9-18(10-8-15)24-21(27)23-16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,22,25)(H2,23,24,27)
InChIKeyQSUFQPPOIJNLEE-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.57
Rot. Bonds5

About 4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide

4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide (PubChem CID 8624627) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
PubChem CID8624627
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=S)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C21H25N3O2S/c1-26-19-13-11-17(12-14-19)22-20(25)15-7-9-18(10-8-15)24-21(27)23-16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,22,25)(H2,23,24,27)
InChIKeyQSUFQPPOIJNLEE-UHFFFAOYSA-N
XLogP4.57
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cycloheptylamino)phenyl]-4-methoxybenzamide
CID 112984992
N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 28587889
4-(cyclopentanecarbonylamino)-N-(4-methoxyphenyl)benzamide
CID 2677112
N-cyclohexyl-4-[[2-(4-methoxyphenoxy)acetyl]amino]benzamide
CID 28587702
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzamide
CID 112979959
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8614526
methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate
CID 943661
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide (CID 8624627) is 4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(NC(=S)NC3CCCCC3)cc2)cc1.
What is the InChIKey of 4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide?
The InChIKey is QSUFQPPOIJNLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-26-19-13-11-17(12-14-19)22-20(25)15-7-9-18(10-8-15)24-21(27)23-16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,22,25)(H2,23,24,27).
What are the key properties of 4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide?
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide has a molecular weight of 383.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 8624627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).