methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate

C10H10ClN3S — CID 18770699

IUPACmethyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\Cc1ccccc1Cl)NC#N
InChIInChI=1S/C10H10ClN3S/c1-15-10(14-7-12)13-6-8-4-2-3-5-9(8)11/h2-5H,6H2,1H3,(H,13,14)
InChIKeyMTMMBRXLJQWTGQ-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.63
Rot. Bonds2

About methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate

methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate (PubChem CID 18770699) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate
PubChem CID18770699
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Namemethyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\Cc1ccccc1Cl)NC#N
InChIInChI=1S/C10H10ClN3S/c1-15-10(14-7-12)13-6-8-4-2-3-5-9(8)11/h2-5H,6H2,1H3,(H,13,14)
InChIKeyMTMMBRXLJQWTGQ-UHFFFAOYSA-N
XLogP2.63
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 52.63
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'}

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Related Compounds

methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate
CID 81427554
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate
CID 112669714
2-[(2-chlorophenyl)methyl]-1-ethylguanidine
CID 62364154
methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
CID 169360720
methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate
CID 104864445
4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
CID 169364221
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627503
N'-[(2-chlorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955946
1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine
CID 24839276
methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate
CID 169364249
methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
CID 169360270

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate (CID 18770699) is methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate is CS/C(=N\Cc1ccccc1Cl)NC#N.
What is the InChIKey of methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate?
The InChIKey is MTMMBRXLJQWTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c1-15-10(14-7-12)13-6-8-4-2-3-5-9(8)11/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate?
methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate has a molecular weight of 239.73 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 18770699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).