2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid

C10H13ClN4O2S — CID 174283154

IUPAC2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid
SMILESClc1ccc(CC2CC2)cn1.NC(S)=N[N+](=O)[O-]
InChIInChI=1S/C9H10ClN.CH3N3O2S/c10-9-4-3-8(6-11-9)5-7-1-2-7;2-1(7)3-4(5)6/h3-4,6-7H,1-2,5H2;(H3,2,3,7)
InChIKeyKJRLQSYHYBCCKD-UHFFFAOYSA-N
MW288.76 g/mol
LogP2.11
Rot. Bonds3

About 2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid

2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid (PubChem CID 174283154) has the molecular formula C10H13ClN4O2S and a molecular weight of 288.76 g/mol. Its IUPAC name is 2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid.

Molecular Properties

Compound Name2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid
PubChem CID174283154
Molecular FormulaC10H13ClN4O2S
Molecular Weight288.76 g/mol
Exact Mass288.04
IUPAC Name2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid
SMILESClc1ccc(CC2CC2)cn1.NC(S)=N[N+](=O)[O-]
InChIInChI=1S/C9H10ClN.CH3N3O2S/c10-9-4-3-8(6-11-9)5-7-1-2-7;2-1(7)3-4(5)6/h3-4,6-7H,1-2,5H2;(H3,2,3,7)
InChIKeyKJRLQSYHYBCCKD-UHFFFAOYSA-N
XLogP2.11
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide
CID 54282921
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone
CID 95804799
1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
CID 172949655
1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 95804473
2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine
CID 57013624
2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine
CID 173269844
4-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one
CID 178122073
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
CID 135827987

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid?
The IUPAC name of 2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid (CID 174283154) is 2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid.
What is the SMILES notation for 2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid?
The canonical SMILES for 2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid is Clc1ccc(CC2CC2)cn1.NC(S)=N[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid?
The InChIKey is KJRLQSYHYBCCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN.CH3N3O2S/c10-9-4-3-8(6-11-9)5-7-1-2-7;2-1(7)3-4(5)6/h3-4,6-7H,1-2,5H2;(H3,2,3,7).
What are the key properties of 2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid?
2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid has a molecular weight of 288.76 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid is sourced from PubChem (CID 174283154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).