(3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone

C10H12ClN3OS — CID 82512043

IUPAC(3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone
SMILESO=C(c1[nH]c(=S)ccc1Cl)N1CCNCC1
InChIInChI=1S/C10H12ClN3OS/c11-7-1-2-8(16)13-9(7)10(15)14-5-3-12-4-6-14/h1-2,12H,3-6H2,(H,13,16)
InChIKeySCFLAEGDOZXDBL-UHFFFAOYSA-N
MW257.75 g/mol
LogP1.44
Rot. Bonds1

About (3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone

(3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone (PubChem CID 82512043) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is (3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone
PubChem CID82512043
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name(3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone
SMILESO=C(c1[nH]c(=S)ccc1Cl)N1CCNCC1
InChIInChI=1S/C10H12ClN3OS/c11-7-1-2-8(16)13-9(7)10(15)14-5-3-12-4-6-14/h1-2,12H,3-6H2,(H,13,16)
InChIKeySCFLAEGDOZXDBL-UHFFFAOYSA-N
XLogP1.44
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403001
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
CID 107023902
5-(piperazine-1-carbonyl)-1H-pyrrole-2-carboxamide
CID 175890901
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
5-chloro-6-(piperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 82512056
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
(4-chloro-3-iodophenyl)-piperazin-1-ylmethanone
CID 119403690
(4-amino-2-chlorophenyl)-piperazin-1-ylmethanone;dihydrochloride
CID 155098558
1H-indol-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 47003021
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone?
The IUPAC name of (3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone (CID 82512043) is (3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone.
What is the SMILES notation for (3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone?
The canonical SMILES for (3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone is O=C(c1[nH]c(=S)ccc1Cl)N1CCNCC1.
What is the InChIKey of (3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone?
The InChIKey is SCFLAEGDOZXDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c11-7-1-2-8(16)13-9(7)10(15)14-5-3-12-4-6-14/h1-2,12H,3-6H2,(H,13,16).
What are the key properties of (3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone?
(3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone has a molecular weight of 257.75 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone is sourced from PubChem (CID 82512043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).