1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea

C20H25N3O4S — CID 9157926

IUPAC1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)Nc2ccc(C(C)C)cc2)c(OC)c1OC
InChIInChI=1S/C20H25N3O4S/c1-12(2)13-6-8-14(9-7-13)21-20(28)23-22-19(24)15-10-11-16(25-3)18(27-5)17(15)26-4/h6-12H,1-5H3,(H,22,24)(H2,21,23,28)
InChIKeyBKNYXUOCNURUGQ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.47
Rot. Bonds6

About 1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea

1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea (PubChem CID 9157926) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
PubChem CID9157926
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)Nc2ccc(C(C)C)cc2)c(OC)c1OC
InChIInChI=1S/C20H25N3O4S/c1-12(2)13-6-8-14(9-7-13)21-20(28)23-22-19(24)15-10-11-16(25-3)18(27-5)17(15)26-4/h6-12H,1-5H3,(H,22,24)(H2,21,23,28)
InChIKeyBKNYXUOCNURUGQ-UHFFFAOYSA-N
XLogP3.47
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.47
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-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9271852
1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
CID 7923424
N-(4-chlorophenyl)-2,3,4-trimethoxybenzamide
CID 4794471
1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157687
2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate
CID 8979058
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
2,3,4-trimethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 7979201
1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 12511424
2,3,4-trimethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)benzohydrazide
CID 7972045
2,3,4-trimethoxy-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]benzamide
CID 9219948
1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
CID 9158023

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea (CID 9157926) is 1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea is COc1ccc(C(=O)NNC(=S)Nc2ccc(C(C)C)cc2)c(OC)c1OC.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea?
The InChIKey is BKNYXUOCNURUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-12(2)13-6-8-14(9-7-13)21-20(28)23-22-19(24)15-10-11-16(25-3)18(27-5)17(15)26-4/h6-12H,1-5H3,(H,22,24)(H2,21,23,28).
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea?
1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea has a molecular weight of 403.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 9157926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).