N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C17H19ClN4OS — CID 2954681

IUPACN-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H19ClN4OS/c1-23-15-6-5-13(18)12-14(15)20-17(24)22-10-8-21(9-11-22)16-4-2-3-7-19-16/h2-7,12H,8-11H2,1H3,(H,20,24)
InChIKeyMOBGNTAHTMVGRR-UHFFFAOYSA-N
MW362.89 g/mol
LogP3.26
Rot. Bonds3

About N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 2954681) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID2954681
Molecular FormulaC17H19ClN4OS
Molecular Weight362.89 g/mol
Exact Mass362.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H19ClN4OS/c1-23-15-6-5-13(18)12-14(15)20-17(24)22-10-8-21(9-11-22)16-4-2-3-7-19-16/h2-7,12H,8-11H2,1H3,(H,20,24)
InChIKeyMOBGNTAHTMVGRR-UHFFFAOYSA-N
XLogP3.26
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 2954681) is N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is COc1ccc(Cl)cc1NC(=S)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is MOBGNTAHTMVGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4OS/c1-23-15-6-5-13(18)12-14(15)20-17(24)22-10-8-21(9-11-22)16-4-2-3-7-19-16/h2-7,12H,8-11H2,1H3,(H,20,24).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 362.89 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 2954681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).