methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate

C13H15ClN4OS — CID 169360734

IUPACmethyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate
SMILESCCCNC(=O)c1cc(/N=C(/NC#N)SC)ccc1Cl
InChIInChI=1S/C13H15ClN4OS/c1-3-6-16-12(19)10-7-9(4-5-11(10)14)18-13(20-2)17-8-15/h4-5,7H,3,6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyJBFDDAKJHLZFTL-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.90
Rot. Bonds4

About methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169360734) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169360734
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Namemethyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate
SMILESCCCNC(=O)c1cc(/N=C(/NC#N)SC)ccc1Cl
InChIInChI=1S/C13H15ClN4OS/c1-3-6-16-12(19)10-7-9(4-5-11(10)14)18-13(20-2)17-8-15/h4-5,7H,3,6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyJBFDDAKJHLZFTL-UHFFFAOYSA-N
XLogP2.90
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.90
H-Bond Donors ≤ 52
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'}

Analyze methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate with MolForge

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Related Compounds

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid
CID 169361128
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl N'-[4-(benzenesulfonyl)-3-chlorophenyl]-N-cyanocarbamimidothioate
CID 90303092
5-[(1-amino-2-chloroethylidene)amino]-2-chloro-N-ethylbenzamide
CID 169365669
methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate
CID 169363898
methyl N-cyano-N'-[4-[[2-(dimethylamino)acetyl]amino]-3-methylphenyl]carbamimidothioate
CID 169360739
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate (CID 169360734) is methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate is CCCNC(=O)c1cc(/N=C(/NC#N)SC)ccc1Cl.
What is the InChIKey of methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is JBFDDAKJHLZFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-3-6-16-12(19)10-7-9(4-5-11(10)14)18-13(20-2)17-8-15/h4-5,7H,3,6H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 310.81 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).