1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea

C16H17N3O2S — CID 1252003

IUPAC1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccccc2O)c(C)c1
InChIInChI=1S/C16H17N3O2S/c1-10-7-8-13(11(2)9-10)17-16(22)19-18-15(21)12-5-3-4-6-14(12)20/h3-9,20H,1-2H3,(H,18,21)(H2,17,19,22)
InChIKeyGDECUEKBKQJNIF-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.64
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea

1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea (PubChem CID 1252003) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
PubChem CID1252003
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccccc2O)c(C)c1
InChIInChI=1S/C16H17N3O2S/c1-10-7-8-13(11(2)9-10)17-16(22)19-18-15(21)12-5-3-4-6-14(12)20/h3-9,20H,1-2H3,(H,18,21)(H2,17,19,22)
InChIKeyGDECUEKBKQJNIF-UHFFFAOYSA-N
XLogP2.64
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.64
H-Bond Donors ≤ 54
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-Hydroxybenzoyl)amino]-3-phenylthiourea
CID 792312
2-hydroxy-N-[(phenylcarbamothioyl)amino]benzamide
CID 2305168
1-(4-Ethylphenyl)-3-[(1-hydroxy-2-naphthoyl)amino]urea
CID 24819049
2-(2-Methoxybenzoyl)-N-phenylhydrazinecarbothioamide
CID 700995
1-[(2-Hydroxybenzoyl)amino]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8462580
N-(4-chlorophenyl)-2-[(2-hydroxyphenyl)carbonyl]hydrazinecarbothioamide
CID 8669499
1-[(2-Hydroxy-5-methoxybenzoyl)amino]-3-phenylthiourea
CID 143729330
1-[(2-Hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 143729355
N-(4-fluorophenyl)-2-(2-hydroxybenzoyl)hydrazinecarbothioamide
CID 681196
1-[(2,4-Dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 970389
2-[2-(difluoromethoxy)benzoyl]-N-(4-methylphenyl)hydrazinecarbothioamide
CID 998491
N-[N'-(2-Hydroxy-benzoyl)-hydrazinocarbothioyl]-4-nitro-benzamide
CID 3138342

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea (CID 1252003) is 1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea is Cc1ccc(NC(=S)NNC(=O)c2ccccc2O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea?
The InChIKey is GDECUEKBKQJNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10-7-8-13(11(2)9-10)17-16(22)19-18-15(21)12-5-3-4-6-14(12)20/h3-9,20H,1-2H3,(H,18,21)(H2,17,19,22).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea?
1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea has a molecular weight of 315.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea is sourced from PubChem (CID 1252003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).