1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea

C18H21N3O2S — CID 9478965

IUPAC1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H21N3O2S/c1-12-4-5-13(2)16(10-12)17(22)20-21-18(24)19-11-14-6-8-15(23-3)9-7-14/h4-10H,11H2,1-3H3,(H,20,22)(H2,19,21,24)
InChIKeyHGRXCQSKTXLMAX-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.62
Rot. Bonds4

About 1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9478965) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9478965
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H21N3O2S/c1-12-4-5-13(2)16(10-12)17(22)20-21-18(24)19-11-14-6-8-15(23-3)9-7-14/h4-10H,11H2,1-3H3,(H,20,22)(H2,19,21,24)
InChIKeyHGRXCQSKTXLMAX-UHFFFAOYSA-N
XLogP2.62
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.62
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-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086011
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea
CID 9086024
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
2-hydrazinyl-N-[(4-methoxyphenyl)methyl]-5-methylbenzamide
CID 62510796
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]acetamide
CID 46762020
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 26919223
1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea
CID 7977743
1-(2,5-dimethylphenyl)-2-(4-methoxyphenyl)ethanone
CID 43337271
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 18230613
N'-(2,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 3114031

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9478965) is 1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NNC(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of 1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is HGRXCQSKTXLMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-4-5-13(2)16(10-12)17(22)20-21-18(24)19-11-14-6-8-15(23-3)9-7-14/h4-10H,11H2,1-3H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 343.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9478965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).