1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea

C18H27N3O2S — CID 11937231

IUPAC1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
SMILESCOCc1cccc(C(=O)NNC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C18H27N3O2S/c1-12-6-4-9-16(13(12)2)19-18(24)21-20-17(22)15-8-5-7-14(10-15)11-23-3/h5,7-8,10,12-13,16H,4,6,9,11H2,1-3H3,(H,20,22)(H2,19,21,24)/t12-,13-,16-/m1/s1
InChIKeyQVLQUHOMLQAVAY-XJKCOSOUSA-N
MW349.50 g/mol
LogP2.77
Rot. Bonds4

About 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea

1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea (PubChem CID 11937231) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
PubChem CID11937231
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
SMILESCOCc1cccc(C(=O)NNC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C18H27N3O2S/c1-12-6-4-9-16(13(12)2)19-18(24)21-20-17(22)15-8-5-7-14(10-15)11-23-3/h5,7-8,10,12-13,16H,4,6,9,11H2,1-3H3,(H,20,22)(H2,19,21,24)/t12-,13-,16-/m1/s1
InChIKeyQVLQUHOMLQAVAY-XJKCOSOUSA-N
XLogP2.77
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]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

methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 11946426
N'-(cyclohexanecarbonyl)-3-(methoxymethyl)benzohydrazide
CID 9327271
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-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-ethylphenoxy)acetyl]amino]thiourea
CID 11946434
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-tert-butyl-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
CID 9425953
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
CID 11946097

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea?
The IUPAC name of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea (CID 11937231) is 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea?
The canonical SMILES for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea is COCc1cccc(C(=O)NNC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1.
What is the InChIKey of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea?
The InChIKey is QVLQUHOMLQAVAY-XJKCOSOUSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12-6-4-9-16(13(12)2)19-18(24)21-20-17(22)15-8-5-7-14(10-15)11-23-3/h5,7-8,10,12-13,16H,4,6,9,11H2,1-3H3,(H,20,22)(H2,19,21,24)/t12-,13-,16-/m1/s1.
What are the key properties of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea?
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea has a molecular weight of 349.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea is sourced from PubChem (CID 11937231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).