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

C18H21ClN4O2S — CID 1213383

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3ccccn3)CC2)c(OC)cc1Cl
InChIInChI=1S/C18H21ClN4O2S/c1-24-15-12-14(16(25-2)11-13(15)19)21-18(26)23-9-7-22(8-10-23)17-5-3-4-6-20-17/h3-6,11-12H,7-10H2,1-2H3,(H,21,26)
InChIKeyKFJHALALJZAHHY-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.27
Rot. Bonds4

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

N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 1213383) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID1213383
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3ccccn3)CC2)c(OC)cc1Cl
InChIInChI=1S/C18H21ClN4O2S/c1-24-15-12-14(16(25-2)11-13(15)19)21-18(26)23-9-7-22(8-10-23)17-5-3-4-6-20-17/h3-6,11-12H,7-10H2,1-2H3,(H,21,26)
InChIKeyKFJHALALJZAHHY-UHFFFAOYSA-N
XLogP3.27
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.27
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-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 1213383) is N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is KFJHALALJZAHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-24-15-12-14(16(25-2)11-13(15)19)21-18(26)23-9-7-22(8-10-23)17-5-3-4-6-20-17/h3-6,11-12H,7-10H2,1-2H3,(H,21,26).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 392.91 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 1213383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).