(2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate

C12H12ClN3S — CID 660766

IUPAC(2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\NC#N)SCc1ccccc1Cl
InChIInChI=1S/C12H12ClN3S/c1-2-7-15-12(16-9-14)17-8-10-5-3-4-6-11(10)13/h2-6H,1,7-8H2,(H,15,16)
InChIKeyHPDLBSMPPLUKAM-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.19
Rot. Bonds4

About (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate

(2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate (PubChem CID 660766) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate
PubChem CID660766
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name(2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\NC#N)SCc1ccccc1Cl
InChIInChI=1S/C12H12ClN3S/c1-2-7-15-12(16-9-14)17-8-10-5-3-4-6-11(10)13/h2-6H,1,7-8H2,(H,15,16)
InChIKeyHPDLBSMPPLUKAM-UHFFFAOYSA-N
XLogP3.19
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate 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

Pseudourea, 2-(2-chlorobenzyl)-2-thio-, hydrochloride
CID 199161
2-Chlorobenzyl Carbamimidothioate
CID 199162
N-(2-chlorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2996926
2-[(2-chlorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 2936217
2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936645
2-phenylethyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
CID 660478
benzyl N-cyano-N'-prop-2-enylcarbamimidothioate
CID 5100562
2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 724187
3-(2-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)acrylamide
CID 897650
2-Thiazoline, 2-((o-chlorobenzyl)amino)-
CID 3055295
2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 2806596
2-chloro-6-fluorobenzyl N'-cyano-N-ethylimidothiocarbamate
CID 4290043

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The IUPAC name of (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate (CID 660766) is (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate.
What is the SMILES notation for (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The canonical SMILES for (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate is C=CC/N=C(\NC#N)SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The InChIKey is HPDLBSMPPLUKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-2-7-15-12(16-9-14)17-8-10-5-3-4-6-11(10)13/h2-6H,1,7-8H2,(H,15,16).
What are the key properties of (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate?
(2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate has a molecular weight of 265.77 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 660766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).