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

C16H17N3O3S — CID 970389

IUPAC1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccc(O)cc2O)c1C
InChIInChI=1S/C16H17N3O3S/c1-9-4-3-5-13(10(9)2)17-16(23)19-18-15(22)12-7-6-11(20)8-14(12)21/h3-8,20-21H,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyLIOCDDRFPIFJIS-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.35
Rot. Bonds2

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

1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 970389) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
PubChem CID970389
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccc(O)cc2O)c1C
InChIInChI=1S/C16H17N3O3S/c1-9-4-3-5-13(10(9)2)17-16(23)19-18-15(22)12-7-6-11(20)8-14(12)21/h3-8,20-21H,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyLIOCDDRFPIFJIS-UHFFFAOYSA-N
XLogP2.35
TPSA93.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.35
H-Bond Donors ≤ 55
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-[(4-Hydroxybenzoyl)amino]-3-phenylthiourea
CID 792312
2-hydroxy-N-[(phenylcarbamothioyl)amino]benzamide
CID 2305168
N-(4-fluorophenyl)-2-(2-hydroxybenzoyl)hydrazinecarbothioamide
CID 681196
N-(2,4-dimethylphenyl)-2-(2-hydroxybenzoyl)hydrazinecarbothioamide
CID 1252003
1-[(2-Hydroxybenzoyl)amino]-3-(4-methylphenyl)thiourea
CID 7785988
1-[(2-Hydroxybenzoyl)amino]-3-naphthalen-1-ylthiourea
CID 21234008
1-(2-Fluorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 24424333
1-(3-Fluorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155539897
1-(4-Acetylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155547989
1-[(2-Hydroxybenzoyl)amino]-3-(3-iodophenyl)thiourea
CID 155568819
1-[(2-Hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2824488
2-hydroxy-N-({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)benzamide
CID 24424342

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea (CID 970389) is 1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)c2ccc(O)cc2O)c1C.
What is the InChIKey of 1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is LIOCDDRFPIFJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-9-4-3-5-13(10(9)2)17-16(23)19-18-15(22)12-7-6-11(20)8-14(12)21/h3-8,20-21H,1-2H3,(H,18,22)(H2,17,19,23).
What are the key properties of 1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 331.40 g/mol, XLogP of 2.35, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dihydroxybenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 970389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).