N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide

C23H29N3O2S — CID 8614526

IUPACN-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=S)N[C@H]3CCCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C23H29N3O2S/c1-3-28-20-14-12-18(13-15-20)24-22(27)17-8-10-19(11-9-17)25-23(29)26-21-7-5-4-6-16(21)2/h8-16,21H,3-7H2,1-2H3,(H,24,27)(H2,25,26,29)/t16-,21-/m0/s1
InChIKeyNEGDGNOEMCFELZ-KKSFZXQISA-N
MW411.57 g/mol
LogP5.20
Rot. Bonds6

About N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide

N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide (PubChem CID 8614526) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
PubChem CID8614526
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=S)N[C@H]3CCCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C23H29N3O2S/c1-3-28-20-14-12-18(13-15-20)24-22(27)17-8-10-19(11-9-17)25-23(29)26-21-7-5-4-6-16(21)2/h8-16,21H,3-7H2,1-2H3,(H,24,27)(H2,25,26,29)/t16-,21-/m0/s1
InChIKeyNEGDGNOEMCFELZ-KKSFZXQISA-N
XLogP5.20
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.20
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

1-(4-ethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 7941815
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
4-[(4-ethoxyphenyl)sulfamoyl]-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 9164416
4-[(4-ethoxyphenyl)sulfamoyl]-N-[(1R,2R)-2-methylcyclohexyl]benzamide
CID 9164413
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
N-[4-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethoxy]phenyl]benzamide
CID 9253004
N-(4-cyclopentyloxyphenyl)-4-ethoxybenzamide
CID 36565370
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
CID 8624627
N-(4-methoxyphenyl)-4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]benzamide
CID 55345343
2-[4-[(4-ethoxyphenyl)carbamoylamino]piperidin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7411802
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide (CID 8614526) is N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide is CCOc1ccc(NC(=O)c2ccc(NC(=S)N[C@H]3CCCC[C@@H]3C)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide?
The InChIKey is NEGDGNOEMCFELZ-KKSFZXQISA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-3-28-20-14-12-18(13-15-20)24-22(27)17-8-10-19(11-9-17)25-23(29)26-21-7-5-4-6-16(21)2/h8-16,21H,3-7H2,1-2H3,(H,24,27)(H2,25,26,29)/t16-,21-/m0/s1.
What are the key properties of N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide?
N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide has a molecular weight of 411.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide is sourced from PubChem (CID 8614526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).