N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C18H22N4O2S — CID 1213409

IUPACN-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(OC)c1
InChIInChI=1S/C18H22N4O2S/c1-23-15-11-14(12-16(13-15)24-2)20-18(25)22-9-7-21(8-10-22)17-5-3-4-6-19-17/h3-6,11-13H,7-10H2,1-2H3,(H,20,25)
InChIKeyMMAUNIXBVYSDGB-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.62
Rot. Bonds4

About N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 1213409) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID1213409
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(OC)c1
InChIInChI=1S/C18H22N4O2S/c1-23-15-11-14(12-16(13-15)24-2)20-18(25)22-9-7-21(8-10-22)17-5-3-4-6-19-17/h3-6,11-13H,7-10H2,1-2H3,(H,20,25)
InChIKeyMMAUNIXBVYSDGB-UHFFFAOYSA-N
XLogP2.62
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 1213409) is N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is MMAUNIXBVYSDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-23-15-11-14(12-16(13-15)24-2)20-18(25)22-9-7-21(8-10-22)17-5-3-4-6-19-17/h3-6,11-13H,7-10H2,1-2H3,(H,20,25).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 358.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 1213409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).