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

C19H23ClN4O2S — CID 100571049

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(Cc3ccccn3)CC2)c(OC)cc1Cl
InChIInChI=1S/C19H23ClN4O2S/c1-25-17-12-16(18(26-2)11-15(17)20)22-19(27)24-9-7-23(8-10-24)13-14-5-3-4-6-21-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,27)
InChIKeyFAMXAUQPFOSNEH-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.27
Rot. Bonds5

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

N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 100571049) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID100571049
Molecular FormulaC19H23ClN4O2S
Molecular Weight406.94 g/mol
Exact Mass406.12
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(Cc3ccccn3)CC2)c(OC)cc1Cl
InChIInChI=1S/C19H23ClN4O2S/c1-25-17-12-16(18(26-2)11-15(17)20)22-19(27)24-9-7-23(8-10-24)13-14-5-3-4-6-21-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,27)
InChIKeyFAMXAUQPFOSNEH-UHFFFAOYSA-N
XLogP3.27
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
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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Related Compounds

N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100570984
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108333
N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
CID 3456143
2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide
CID 3507302
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3358743
N'-(4-chloro-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)oxamide
CID 2259133
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
4-(pyridin-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108357
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
CID 3834529
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
CID 3787130

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide (CID 100571049) is N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(Cc3ccccn3)CC2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is FAMXAUQPFOSNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c1-25-17-12-16(18(26-2)11-15(17)20)22-19(27)24-9-7-23(8-10-24)13-14-5-3-4-6-21-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,27).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 406.94 g/mol, XLogP of 3.27, 5 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-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 100571049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).