1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea

C10H12ClN3S — CID 3698351

IUPAC1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea
SMILESCN(C)C=NC(=S)Nc1ccccc1Cl
InChIInChI=1S/C10H12ClN3S/c1-14(2)7-12-10(15)13-9-6-4-3-5-8(9)11/h3-7H,1-2H3,(H,13,15)
InChIKeyQVWZKHJVVPBCMP-UHFFFAOYSA-N
MW241.75 g/mol
LogP2.63
Rot. Bonds2

About 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea

1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea (PubChem CID 3698351) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea
PubChem CID3698351
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea
SMILESCN(C)C=NC(=S)Nc1ccccc1Cl
InChIInChI=1S/C10H12ClN3S/c1-14(2)7-12-10(15)13-9-6-4-3-5-8(9)11/h3-7H,1-2H3,(H,13,15)
InChIKeyQVWZKHJVVPBCMP-UHFFFAOYSA-N
XLogP2.63
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea (CID 3698351) is 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea is CN(C)C=NC(=S)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea?
The InChIKey is QVWZKHJVVPBCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c1-14(2)7-12-10(15)13-9-6-4-3-5-8(9)11/h3-7H,1-2H3,(H,13,15).
What are the key properties of 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea?
1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea has a molecular weight of 241.75 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(dimethylaminomethylidene)thiourea is sourced from PubChem (CID 3698351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).