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

C9H12ClN3S — CID 2731351

IUPAC1-(3-chlorophenyl)-3-(dimethylamino)thiourea
SMILESCN(C)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H12ClN3S/c1-13(2)12-9(14)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12,14)
InChIKeyVHIJZWXJWUFEFZ-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.10
Rot. Bonds2

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

1-(3-chlorophenyl)-3-(dimethylamino)thiourea (PubChem CID 2731351) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(dimethylamino)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(dimethylamino)thiourea
PubChem CID2731351
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name1-(3-chlorophenyl)-3-(dimethylamino)thiourea
SMILESCN(C)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H12ClN3S/c1-13(2)12-9(14)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12,14)
InChIKeyVHIJZWXJWUFEFZ-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'}

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Related Compounds

N-(2-Chlorophenyl)thiourea
CID 737139
4-Chlorophenyl-2-thiourea
CID 735843
1-(3-Chlorophenyl)-1H-imidazole-2-thiol
CID 2757790
N-(2-Chlorophenyl)hydrazinecarbothioamide
CID 717704
4-(3-Chloro-ortho-tolyl)-3-thiosemicarbazide
CID 855076
3,5-Dichlorophenylthiourea
CID 2737539
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
N-(5-Chloro-2-methylphenyl)hydrazinecarbothioamide
CID 2730995
(Aminomethylamino)((4-chlorophenyl)amino)methane-1-thione
CID 2060916

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(dimethylamino)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(dimethylamino)thiourea (CID 2731351) is 1-(3-chlorophenyl)-3-(dimethylamino)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(dimethylamino)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(dimethylamino)thiourea is CN(C)NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(dimethylamino)thiourea?
The InChIKey is VHIJZWXJWUFEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-13(2)12-9(14)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12,14).
What are the key properties of 1-(3-chlorophenyl)-3-(dimethylamino)thiourea?
1-(3-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-(3-chlorophenyl)-3-(dimethylamino)thiourea is sourced from PubChem (CID 2731351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).