1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea

C19H29N3O2S — CID 11937310

IUPAC1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea
SMILESCOc1ccc(C)cc1CC(=O)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C19H29N3O2S/c1-12-8-9-17(24-4)15(10-12)11-18(23)21-22-19(25)20-16-7-5-6-13(2)14(16)3/h8-10,13-14,16H,5-7,11H2,1-4H3,(H,21,23)(H2,20,22,25)/t13-,14+,16-/m1/s1
InChIKeyDWQMPHGCHKBNKR-IJEWVQPXSA-N
MW363.53 g/mol
LogP2.87
Rot. Bonds4

About 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea

1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea (PubChem CID 11937310) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea
PubChem CID11937310
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea
SMILESCOc1ccc(C)cc1CC(=O)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C19H29N3O2S/c1-12-8-9-17(24-4)15(10-12)11-18(23)21-22-19(25)20-16-7-5-6-13(2)14(16)3/h8-10,13-14,16H,5-7,11H2,1-4H3,(H,21,23)(H2,20,22,25)/t13-,14+,16-/m1/s1
InChIKeyDWQMPHGCHKBNKR-IJEWVQPXSA-N
XLogP2.87
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.87
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'}

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Related Compounds

1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11936436
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 11946203
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-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 11946465
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 11946426
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 11946451
1-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11930415
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
N'-[2-(2-methoxy-5-methylphenyl)acetyl]cyclohexanecarbohydrazide
CID 9327312

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea?
The IUPAC name of 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea (CID 11937310) is 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea is COc1ccc(C)cc1CC(=O)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea?
The InChIKey is DWQMPHGCHKBNKR-IJEWVQPXSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-12-8-9-17(24-4)15(10-12)11-18(23)21-22-19(25)20-16-7-5-6-13(2)14(16)3/h8-10,13-14,16H,5-7,11H2,1-4H3,(H,21,23)(H2,20,22,25)/t13-,14+,16-/m1/s1.
What are the key properties of 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea?
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea has a molecular weight of 363.53 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea is sourced from PubChem (CID 11937310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).