4-propylsulfanylpyridine-2-carbothioamide

C9H12N2S2 — CID 3001426

IUPAC4-propylsulfanylpyridine-2-carbothioamide
SMILESCCCSc1ccnc(C(N)=S)c1
InChIInChI=1S/C9H12N2S2/c1-2-5-13-7-3-4-11-8(6-7)9(10)12/h3-4,6H,2,5H2,1H3,(H2,10,12)
InChIKeyQOAMNGJMLKOCBI-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.22
Rot. Bonds4

About 4-propylsulfanylpyridine-2-carbothioamide

4-propylsulfanylpyridine-2-carbothioamide (PubChem CID 3001426) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-propylsulfanylpyridine-2-carbothioamide.

Molecular Properties

Compound Name4-propylsulfanylpyridine-2-carbothioamide
PubChem CID3001426
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Name4-propylsulfanylpyridine-2-carbothioamide
SMILESCCCSc1ccnc(C(N)=S)c1
InChIInChI=1S/C9H12N2S2/c1-2-5-13-7-3-4-11-8(6-7)9(10)12/h3-4,6H,2,5H2,1H3,(H2,10,12)
InChIKeyQOAMNGJMLKOCBI-UHFFFAOYSA-N
XLogP2.22
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbothioamide
CID 3003010
4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
CID 3003022
2-chloro-4-propylsulfanylpyridine
CID 63778827
4-(2-hydroxyethylsulfanyl)pyridine-2-carboxamide
CID 43517675
(4-butylsulfanyl-2-pyridinyl)methanamine
CID 62925022
3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid
CID 43517555
4-ethylsulfanylpyridine-2-carboximidamide
CID 62926350
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
4-pentan-2-yloxypyridine-2-carbothioamide
CID 102981815
N,N-diethyl-4-(2-hydroxyethylsulfanyl)pyridine-2-carboxamide
CID 43395189
4-(methylamino)pyridine-2-carbothioamide
CID 62926395
4-methoxypyridine-2-carbothioamide
CID 62926631

Frequently Asked Questions

What is the IUPAC name of 4-propylsulfanylpyridine-2-carbothioamide?
The IUPAC name of 4-propylsulfanylpyridine-2-carbothioamide (CID 3001426) is 4-propylsulfanylpyridine-2-carbothioamide.
What is the SMILES notation for 4-propylsulfanylpyridine-2-carbothioamide?
The canonical SMILES for 4-propylsulfanylpyridine-2-carbothioamide is CCCSc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-propylsulfanylpyridine-2-carbothioamide?
The InChIKey is QOAMNGJMLKOCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-2-5-13-7-3-4-11-8(6-7)9(10)12/h3-4,6H,2,5H2,1H3,(H2,10,12).
What are the key properties of 4-propylsulfanylpyridine-2-carbothioamide?
4-propylsulfanylpyridine-2-carbothioamide has a molecular weight of 212.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfanylpyridine-2-carbothioamide is sourced from PubChem (CID 3001426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).