N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide

C10H14N2S2 — CID 3002825

IUPACN-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESCCCCNC(=S)c1ccc[nH]c1=S
InChIInChI=1S/C10H14N2S2/c1-2-3-6-11-9(13)8-5-4-7-12-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14)
InChIKeyFLFWKJADUHPVKX-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.81
Rot. Bonds4

About N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide

N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide (PubChem CID 3002825) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide.

Molecular Properties

Compound NameN-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
PubChem CID3002825
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC NameN-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESCCCCNC(=S)c1ccc[nH]c1=S
InChIInChI=1S/C10H14N2S2/c1-2-3-6-11-9(13)8-5-4-7-12-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14)
InChIKeyFLFWKJADUHPVKX-UHFFFAOYSA-N
XLogP2.81
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The IUPAC name of N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide (CID 3002825) is N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide.
What is the SMILES notation for N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The canonical SMILES for N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide is CCCCNC(=S)c1ccc[nH]c1=S.
What is the InChIKey of N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The InChIKey is FLFWKJADUHPVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-2-3-6-11-9(13)8-5-4-7-12-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14).
What are the key properties of N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide has a molecular weight of 226.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide is sourced from PubChem (CID 3002825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).