3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate

C14H19ClN4OS — CID 155350895

IUPAC3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate
SMILESC=C(c1ccc(C(N)=O)nc1)N(C)/C(=N/C)SCCCCl
InChIInChI=1S/C14H19ClN4OS/c1-10(11-5-6-12(13(16)20)18-9-11)19(3)14(17-2)21-8-4-7-15/h5-6,9H,1,4,7-8H2,2-3H3,(H2,16,20)/b17-14-
InChIKeyJIKHVIKOKRCVGN-VKAVYKQESA-N
MW326.85 g/mol
LogP2.43
Rot. Bonds6

About 3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate

3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate (PubChem CID 155350895) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is 3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate
PubChem CID155350895
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC Name3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate
SMILESC=C(c1ccc(C(N)=O)nc1)N(C)/C(=N/C)SCCCCl
InChIInChI=1S/C14H19ClN4OS/c1-10(11-5-6-12(13(16)20)18-9-11)19(3)14(17-2)21-8-4-7-15/h5-6,9H,1,4,7-8H2,2-3H3,(H2,16,20)/b17-14-
InChIKeyJIKHVIKOKRCVGN-VKAVYKQESA-N
XLogP2.43
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate?
The IUPAC name of 3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate (CID 155350895) is 3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for 3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate?
The canonical SMILES for 3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate is C=C(c1ccc(C(N)=O)nc1)N(C)/C(=N/C)SCCCCl.
What is the InChIKey of 3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate?
The InChIKey is JIKHVIKOKRCVGN-VKAVYKQESA-N. The full InChI is InChI=1S/C14H19ClN4OS/c1-10(11-5-6-12(13(16)20)18-9-11)19(3)14(17-2)21-8-4-7-15/h5-6,9H,1,4,7-8H2,2-3H3,(H2,16,20)/b17-14-.
What are the key properties of 3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate?
3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate has a molecular weight of 326.85 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl N-[1-(6-carbamoyl-3-pyridinyl)ethenyl]-N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 155350895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).