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

C17H25N3O3S — CID 8625077

IUPAC1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)N[C@@H]2CCCC[C@H]2C)cc1OC
InChIInChI=1S/C17H25N3O3S/c1-11-6-4-5-7-13(11)18-17(24)20-19-16(21)12-8-9-14(22-2)15(10-12)23-3/h8-11,13H,4-7H2,1-3H3,(H,19,21)(H2,18,20,24)/t11-,13-/m1/s1
InChIKeyQTTQZIIUNBMAMF-DGCLKSJQSA-N
MW351.47 g/mol
LogP2.39
Rot. Bonds4

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

1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8625077) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
PubChem CID8625077
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)N[C@@H]2CCCC[C@H]2C)cc1OC
InChIInChI=1S/C17H25N3O3S/c1-11-6-4-5-7-13(11)18-17(24)20-19-16(21)12-8-9-14(22-2)15(10-12)23-3/h8-11,13H,4-7H2,1-3H3,(H,19,21)(H2,18,20,24)/t11-,13-/m1/s1
InChIKeyQTTQZIIUNBMAMF-DGCLKSJQSA-N
XLogP2.39
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.39
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'}

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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,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 8624992
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728826
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8728831
3,4-dimethoxy-N-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]benzamide
CID 46651506
3-methoxy-N-[(1R,2S)-2-methylcyclohexyl]-4-propan-2-yloxybenzamide
CID 51550322
3-methoxy-N-[(1R,2R)-2-methylcyclohexyl]-4-propan-2-yloxybenzamide
CID 51550324
1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742262
3-methoxy-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9084365
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8788628
4-butoxy-3-methoxy-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404491

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea (CID 8625077) is 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea is COc1ccc(C(=O)NNC(=S)N[C@@H]2CCCC[C@H]2C)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is QTTQZIIUNBMAMF-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-11-6-4-5-7-13(11)18-17(24)20-19-16(21)12-8-9-14(22-2)15(10-12)23-3/h8-11,13H,4-7H2,1-3H3,(H,19,21)(H2,18,20,24)/t11-,13-/m1/s1.
What are the key properties of 1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 351.47 g/mol, XLogP of 2.39, 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)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8625077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).