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

C19H24N4O2S — CID 100570984

IUPACN-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccccn3)CC2)c(OC)c1
InChIInChI=1S/C19H24N4O2S/c1-24-16-6-7-17(18(13-16)25-2)21-19(26)23-11-9-22(10-12-23)14-15-5-3-4-8-20-15/h3-8,13H,9-12,14H2,1-2H3,(H,21,26)
InChIKeyYGYLXYKGDVLDLX-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.61
Rot. Bonds5

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

N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 100570984) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID100570984
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC NameN-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccccn3)CC2)c(OC)c1
InChIInChI=1S/C19H24N4O2S/c1-24-16-6-7-17(18(13-16)25-2)21-19(26)23-11-9-22(10-12-23)14-15-5-3-4-8-20-15/h3-8,13H,9-12,14H2,1-2H3,(H,21,26)
InChIKeyYGYLXYKGDVLDLX-UHFFFAOYSA-N
XLogP2.61
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.61
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-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100571049
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2917650
N-(5-methoxy-2-methylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 75523527
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108170
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
4-(pyridin-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108357
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
N-(2,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 6464385
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108333
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide (CID 100570984) is N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(Cc3ccccn3)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is YGYLXYKGDVLDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-24-16-6-7-17(18(13-16)25-2)21-19(26)23-11-9-22(10-12-23)14-15-5-3-4-8-20-15/h3-8,13H,9-12,14H2,1-2H3,(H,21,26).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 372.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 100570984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).