methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate

C17H14ClN3OS — CID 169364626

IUPACmethyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C(=O)c2ccc(C)cc2)ccc1Cl)NC#N
InChIInChI=1S/C17H14ClN3OS/c1-11-3-5-12(6-4-11)16(22)13-7-8-14(18)15(9-13)21-17(23-2)20-10-19/h3-9H,1-2H3,(H,20,21)
InChIKeyRRYLKGGCHKBQEK-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.30
Rot. Bonds3

About methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169364626) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169364626
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Namemethyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C(=O)c2ccc(C)cc2)ccc1Cl)NC#N
InChIInChI=1S/C17H14ClN3OS/c1-11-3-5-12(6-4-11)16(22)13-7-8-14(18)15(9-13)21-17(23-2)20-10-19/h3-9H,1-2H3,(H,20,21)
InChIKeyRRYLKGGCHKBQEK-UHFFFAOYSA-N
XLogP4.30
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone
CID 169355800
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
CID 169364495
methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169363899
methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate
CID 169360996
methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
CID 169364605
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169362089
methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169362483
methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate
CID 169361987

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate (CID 169364626) is methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(C(=O)c2ccc(C)cc2)ccc1Cl)NC#N.
What is the InChIKey of methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is RRYLKGGCHKBQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-11-3-5-12(6-4-11)16(22)13-7-8-14(18)15(9-13)21-17(23-2)20-10-19/h3-9H,1-2H3,(H,20,21).
What are the key properties of methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 343.84 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).