3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea

C16H16ClN3S — CID 9174457

IUPAC3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea
SMILESCN(/N=C\c1ccccc1Cl)C(=S)NCc1ccccc1
InChIInChI=1S/C16H16ClN3S/c1-20(19-12-14-9-5-6-10-15(14)17)16(21)18-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,21)/b19-12-
InChIKeyUMCDYSHOQZMTKJ-UNOMPAQXSA-N
MW317.85 g/mol
LogP3.68
Rot. Bonds4

About 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea

3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea (PubChem CID 9174457) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea
PubChem CID9174457
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea
SMILESCN(/N=C\c1ccccc1Cl)C(=S)NCc1ccccc1
InChIInChI=1S/C16H16ClN3S/c1-20(19-12-14-9-5-6-10-15(14)17)16(21)18-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,21)/b19-12-
InChIKeyUMCDYSHOQZMTKJ-UNOMPAQXSA-N
XLogP3.68
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-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

3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea
CID 9174529
3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 135784511
3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9174519
3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea
CID 9174421
3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 9174443
3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
CID 8785714
3-benzyl-1-methyl-1-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
CID 135699043
3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
CID 5212741
1,3-dibenzyl-1-methylthiourea
CID 3811555
3-benzyl-1,1-diethylthiourea
CID 10922120
N-[[2-[[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]phenyl]methylideneamino]-N-methylbenzenecarbothioamide
CID 74372775
N-benzoyl-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 154037448

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea (CID 9174457) is 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea is CN(/N=C\c1ccccc1Cl)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea?
The InChIKey is UMCDYSHOQZMTKJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C16H16ClN3S/c1-20(19-12-14-9-5-6-10-15(14)17)16(21)18-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,21)/b19-12-.
What are the key properties of 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea?
3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea has a molecular weight of 317.85 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 9174457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).