1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea

C18H27N3O4S — CID 8624992

IUPAC1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
SMILESCOc1cc(C(=O)NNC(=S)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C18H27N3O4S/c1-11-7-5-6-8-13(11)19-18(26)21-20-17(22)12-9-14(23-2)16(25-4)15(10-12)24-3/h9-11,13H,5-8H2,1-4H3,(H,20,22)(H2,19,21,26)/t11-,13+/m1/s1
InChIKeyVZYBOULRQAUFBF-YPMHNXCESA-N
MW381.50 g/mol
LogP2.40
Rot. Bonds5

About 1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea

1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea (PubChem CID 8624992) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
PubChem CID8624992
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
SMILESCOc1cc(C(=O)NNC(=S)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C18H27N3O4S/c1-11-7-5-6-8-13(11)19-18(26)21-20-17(22)12-9-14(23-2)16(25-4)15(10-12)24-3/h9-11,13H,5-8H2,1-4H3,(H,20,22)(H2,19,21,26)/t11-,13+/m1/s1
InChIKeyVZYBOULRQAUFBF-YPMHNXCESA-N
XLogP2.40
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-methylcyclohexyl]thiourea
CID 8625077
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
3-chloro-4,5-dimethoxy-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 9403796
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
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea
CID 11937262
1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea
CID 1358989
1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742262
3,4,5-trimethoxy-N-[1-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 25415149
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
3,5-difluoro-4-methoxy-N-(2-methylcyclohexyl)benzamide
CID 59356103

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea (CID 8624992) is 1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea is COc1cc(C(=O)NNC(=S)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC.
What is the InChIKey of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea?
The InChIKey is VZYBOULRQAUFBF-YPMHNXCESA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-11-7-5-6-8-13(11)19-18(26)21-20-17(22)12-9-14(23-2)16(25-4)15(10-12)24-3/h9-11,13H,5-8H2,1-4H3,(H,20,22)(H2,19,21,26)/t11-,13+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea?
1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea has a molecular weight of 381.50 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 8624992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).