1-(4-chlorophenyl)-3-(dimethylamino)thiourea

C9H12ClN3S — CID 838383

IUPAC1-(4-chlorophenyl)-3-(dimethylamino)thiourea
SMILESCN(C)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN3S/c1-13(2)12-9(14)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H2,11,12,14)
InChIKeyZYHHQFNYHPRVQG-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.10
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(dimethylamino)thiourea

1-(4-chlorophenyl)-3-(dimethylamino)thiourea (PubChem CID 838383) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(dimethylamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(dimethylamino)thiourea
PubChem CID838383
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name1-(4-chlorophenyl)-3-(dimethylamino)thiourea
SMILESCN(C)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN3S/c1-13(2)12-9(14)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H2,11,12,14)
InChIKeyZYHHQFNYHPRVQG-UHFFFAOYSA-N
XLogP2.10
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-(dimethylamino)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

N-(2-Chlorophenyl)thiourea
CID 737139
Di-p-chlorophenylthiourea
CID 2798589
4-Chlorophenyl-2-thiourea
CID 735843
N-(2-Chlorophenyl)hydrazinecarbothioamide
CID 717704
1-(4-chlorophenyl)-1H-imidazole-2-thiol
CID 737890
Thiourea, (3-chlorophenyl)-
CID 2734794
4-(4-Chlorophenyl)-3-thiosemicarbazide
CID 706988
4-(3-Chlorophenyl)thiosemicarbazide
CID 707050
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
1-(4-Chlorophenyl)-3-phenyl-2-thiourea
CID 853759
N-(4-chlorophenyl)-N'-cyclohexylthiourea
CID 709206
(Aminomethylamino)((4-chlorophenyl)amino)methane-1-thione
CID 2060916

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(dimethylamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(dimethylamino)thiourea (CID 838383) is 1-(4-chlorophenyl)-3-(dimethylamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(dimethylamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(dimethylamino)thiourea is CN(C)NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(dimethylamino)thiourea?
The InChIKey is ZYHHQFNYHPRVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-13(2)12-9(14)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H2,11,12,14).
What are the key properties of 1-(4-chlorophenyl)-3-(dimethylamino)thiourea?
1-(4-chlorophenyl)-3-(dimethylamino)thiourea has a molecular weight of 229.74 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(dimethylamino)thiourea is sourced from PubChem (CID 838383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).