1-amino-3-(3,4-dimethylphenyl)thiourea

C9H13N3S — CID 773786

IUPAC1-amino-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN)cc1C
InChIInChI=1S/C9H13N3S/c1-6-3-4-8(5-7(6)2)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
InChIKeySQBHNOLKPPEJFA-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.46
Rot. Bonds1

About 1-amino-3-(3,4-dimethylphenyl)thiourea

1-amino-3-(3,4-dimethylphenyl)thiourea (PubChem CID 773786) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-amino-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(3,4-dimethylphenyl)thiourea
PubChem CID773786
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-amino-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN)cc1C
InChIInChI=1S/C9H13N3S/c1-6-3-4-8(5-7(6)2)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
InChIKeySQBHNOLKPPEJFA-UHFFFAOYSA-N
XLogP1.46
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-amino-3-(3,4-dimethylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiourea, (3-methylphenyl)-
CID 701727
p-Tolylthiourea
CID 722833
1-(2-Naphthyl)-2-thiourea
CID 2829258
N-(3-(Trifluoromethyl)phenyl)hydrazinecarbothioamide
CID 737504
(3,4-Dimethylphenyl)thiourea
CID 854809
(4-Ethylphenyl)thiourea
CID 2758896
4-(2-Ethylphenyl)-3-thiosemicarbazide
CID 2758894
4-(1-Naphthyl)-3-thiosemicarbazide
CID 2760175
1-(4-Tert.-butylphenyl)-2-thiourea
CID 2765754
1-(Dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731352
N'-(3,4-dimethylphenyl)-N,N-dimethylthiourea
CID 2731044
N-(o-tolyl)hydrazinecarbothioamide
CID 737133

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-amino-3-(3,4-dimethylphenyl)thiourea (CID 773786) is 1-amino-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-amino-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-amino-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NN)cc1C.
What is the InChIKey of 1-amino-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is SQBHNOLKPPEJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-6-3-4-8(5-7(6)2)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-amino-3-(3,4-dimethylphenyl)thiourea?
1-amino-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 195.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 773786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).