3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate

C12H16ClN5OS — CID 121315410

IUPAC3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate
SMILES[H]/N=C(\SCCCCl)N(C)/C(=N\[H])c1cccc(C(N)=O)n1
InChIInChI=1S/C12H16ClN5OS/c1-18(12(16)20-7-3-6-13)10(14)8-4-2-5-9(17-8)11(15)19/h2,4-5,14,16H,3,6-7H2,1H3,(H2,15,19)/b14-10-,16-12-
InChIKeyHXXGHMDQTKJFDE-AUSVJBBDSA-N
MW313.81 g/mol
LogP1.73
Rot. Bonds5

About 3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate

3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate (PubChem CID 121315410) has the molecular formula C12H16ClN5OS and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate.

Molecular Properties

Compound Name3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate
PubChem CID121315410
Molecular FormulaC12H16ClN5OS
Molecular Weight313.81 g/mol
Exact Mass313.08
IUPAC Name3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate
SMILES[H]/N=C(\SCCCCl)N(C)/C(=N\[H])c1cccc(C(N)=O)n1
InChIInChI=1S/C12H16ClN5OS/c1-18(12(16)20-7-3-6-13)10(14)8-4-2-5-9(17-8)11(15)19/h2,4-5,14,16H,3,6-7H2,1H3,(H2,15,19)/b14-10-,16-12-
InChIKeyHXXGHMDQTKJFDE-AUSVJBBDSA-N
XLogP1.73
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

S-methyl 6-carbamoylpyridine-2-carbothioate
CID 86063595
6-(Methylsulfanylmethyl)pyridine-2-carboxamide
CID 123749471
N-methyl-6-(1-methylsulfanylethyl)pyridine-2-carboxamide
CID 126603143
6-(1-ethylsulfanylethyl)-N,N-dimethylpyridine-2-carboxamide
CID 131976898
3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate
CID 155350895
2-N,6-N-bis(4,5-dihydro-1,3-thiazol-2-yl)pyridine-2,6-dicarboxamide
CID 4066259
6-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)pyridine-2-carboxamide
CID 32136139
N-(4,5-dihydro-1,3-thiazol-2-yl)-6-methylpyridine-2-carboxamide
CID 47151600
N-(4-ethylsulfanylbutan-2-yl)-N,6-dimethylpyridine-2-carboxamide
CID 71989391
N-[(2R)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide
CID 95990430
N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide
CID 95990431
6-[[Methyl(2-methylsulfanylethyl)amino]methyl]pyridine-2-carbohydrazide
CID 106909362

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate?
The IUPAC name of 3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate (CID 121315410) is 3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate.
What is the SMILES notation for 3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate?
The canonical SMILES for 3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate is [H]/N=C(\SCCCCl)N(C)/C(=N\[H])c1cccc(C(N)=O)n1.
What is the InChIKey of 3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate?
The InChIKey is HXXGHMDQTKJFDE-AUSVJBBDSA-N. The full InChI is InChI=1S/C12H16ClN5OS/c1-18(12(16)20-7-3-6-13)10(14)8-4-2-5-9(17-8)11(15)19/h2,4-5,14,16H,3,6-7H2,1H3,(H2,15,19)/b14-10-,16-12-.
What are the key properties of 3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate?
3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate has a molecular weight of 313.81 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl N-(6-carbamoylpyridine-2-carboximidoyl)-N-methylcarbamimidothioate is sourced from PubChem (CID 121315410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).