1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C18H27N3O3S — CID 11946299

IUPAC1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1OC
InChIInChI=1S/C18H27N3O3S/c1-11-6-5-7-14(12(11)2)19-18(25)21-20-17(22)13-8-9-15(23-3)16(10-13)24-4/h8-12,14H,5-7H2,1-4H3,(H,20,22)(H2,19,21,25)/t11-,12-,14-/m1/s1
InChIKeyDSQIBQILKOSZCQ-YRGRVCCFSA-N
MW365.50 g/mol
LogP2.64
Rot. Bonds4

About 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946299) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946299
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1OC
InChIInChI=1S/C18H27N3O3S/c1-11-6-5-7-14(12(11)2)19-18(25)21-20-17(22)13-8-9-15(23-3)16(10-13)24-4/h8-12,14H,5-7H2,1-4H3,(H,20,22)(H2,19,21,25)/t11-,12-,14-/m1/s1
InChIKeyDSQIBQILKOSZCQ-YRGRVCCFSA-N
XLogP2.64
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8625077
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea
CID 11937262
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
CID 11937231
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea
CID 11945950
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946188
1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 8624992
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946208
4-(difluoromethoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methoxybenzamide
CID 11919951

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11946299) is 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is COc1ccc(C(=O)NNC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is DSQIBQILKOSZCQ-YRGRVCCFSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-11-6-5-7-14(12(11)2)19-18(25)21-20-17(22)13-8-9-15(23-3)16(10-13)24-4/h8-12,14H,5-7H2,1-4H3,(H,20,22)(H2,19,21,25)/t11-,12-,14-/m1/s1.
What are the key properties of 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 365.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).