N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide

C23H29N3O3S — CID 8660288

IUPACN-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide
SMILESCOc1cc(NC(=S)N[C@H]2CCCC[C@H]2C)c(OC)cc1NC(=O)c1ccccc1
InChIInChI=1S/C23H29N3O3S/c1-15-9-7-8-12-17(15)25-23(30)26-19-14-20(28-2)18(13-21(19)29-3)24-22(27)16-10-5-4-6-11-16/h4-6,10-11,13-15,17H,7-9,12H2,1-3H3,(H,24,27)(H2,25,26,30)/t15-,17+/m1/s1
InChIKeyIZPLMZQIUTWKKP-WBVHZDCISA-N
MW427.57 g/mol
LogP4.82
Rot. Bonds6

About N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide

N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide (PubChem CID 8660288) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide
PubChem CID8660288
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide
SMILESCOc1cc(NC(=S)N[C@H]2CCCC[C@H]2C)c(OC)cc1NC(=O)c1ccccc1
InChIInChI=1S/C23H29N3O3S/c1-15-9-7-8-12-17(15)25-23(30)26-19-14-20(28-2)18(13-21(19)29-3)24-22(27)16-10-5-4-6-11-16/h4-6,10-11,13-15,17H,7-9,12H2,1-3H3,(H,24,27)(H2,25,26,30)/t15-,17+/m1/s1
InChIKeyIZPLMZQIUTWKKP-WBVHZDCISA-N
XLogP4.82
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8787495
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8660196
N-[4-(ethylcarbamothioylamino)-2,5-dimethoxyphenyl]benzamide
CID 8660271
N-[(1R)-2-methylcyclohexyl]benzamide
CID 137472316
1-(2-methoxyphenyl)-3-[(1R,2R)-2-methylcyclohexyl]urea
CID 40636375
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8625077
N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide
CID 8660268
N-[4-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 16576405
1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 8624992
N-[4-(fluoroamino)-2,5-dimethoxyphenyl]benzamide
CID 142075014

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide (CID 8660288) is N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide is COc1cc(NC(=S)N[C@H]2CCCC[C@H]2C)c(OC)cc1NC(=O)c1ccccc1.
What is the InChIKey of N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is IZPLMZQIUTWKKP-WBVHZDCISA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-15-9-7-8-12-17(15)25-23(30)26-19-14-20(28-2)18(13-21(19)29-3)24-22(27)16-10-5-4-6-11-16/h4-6,10-11,13-15,17H,7-9,12H2,1-3H3,(H,24,27)(H2,25,26,30)/t15-,17+/m1/s1.
What are the key properties of N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide?
N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 427.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 8660288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).