3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea

C12H14Cl2N2S — CID 8785757

IUPAC3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
SMILESCN(Cc1cccc(Cl)c1Cl)C(=S)NC1CC1
InChIInChI=1S/C12H14Cl2N2S/c1-16(12(17)15-9-5-6-9)7-8-3-2-4-10(13)11(8)14/h2-4,9H,5-7H2,1H3,(H,15,17)
InChIKeyBBTSODDJDCTIBF-UHFFFAOYSA-N
MW289.23 g/mol
LogP3.46
Rot. Bonds3

About 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea

3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea (PubChem CID 8785757) has the molecular formula C12H14Cl2N2S and a molecular weight of 289.23 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
PubChem CID8785757
Molecular FormulaC12H14Cl2N2S
Molecular Weight289.23 g/mol
Exact Mass288.03
IUPAC Name3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
SMILESCN(Cc1cccc(Cl)c1Cl)C(=S)NC1CC1
InChIInChI=1S/C12H14Cl2N2S/c1-16(12(17)15-9-5-6-9)7-8-3-2-4-10(13)11(8)14/h2-4,9H,5-7H2,1H3,(H,15,17)
InChIKeyBBTSODDJDCTIBF-UHFFFAOYSA-N
XLogP3.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea 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

1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea
CID 116507608
3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
CID 8785714
1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8786087
2-(cyclopentylamino)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide
CID 60686913
1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8786085
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
3-cyclopropyl-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 115570921
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
N-[(2,3-dichlorophenyl)methyl]cyclopropanamine;hydrochloride
CID 46835187
N-[(2,3-dichlorophenyl)methyl]-N-methylbenzamide
CID 60628158
4-N-[(2,3-dichlorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79122016
N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-N-methylacetamide
CID 103600531

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea (CID 8785757) is 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea is CN(Cc1cccc(Cl)c1Cl)C(=S)NC1CC1.
What is the InChIKey of 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea?
The InChIKey is BBTSODDJDCTIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2S/c1-16(12(17)15-9-5-6-9)7-8-3-2-4-10(13)11(8)14/h2-4,9H,5-7H2,1H3,(H,15,17).
What are the key properties of 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea?
3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea has a molecular weight of 289.23 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8785757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).