N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

C19H24N4S — CID 19293442

IUPACN-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C19H24N4S/c1-15-5-6-16(2)18(12-15)21-19(24)23-10-8-22(9-11-23)14-17-4-3-7-20-13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,24)
InChIKeyPBLZORDVLWEWHV-UHFFFAOYSA-N
MW340.50 g/mol
LogP3.21
Rot. Bonds3

About N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (PubChem CID 19293442) has the molecular formula C19H24N4S and a molecular weight of 340.50 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
PubChem CID19293442
Molecular FormulaC19H24N4S
Molecular Weight340.50 g/mol
Exact Mass340.17
IUPAC NameN-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C19H24N4S/c1-15-5-6-16(2)18(12-15)21-19(24)23-10-8-22(9-11-23)14-17-4-3-7-20-13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,24)
InChIKeyPBLZORDVLWEWHV-UHFFFAOYSA-N
XLogP3.21
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293444
N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293421
N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 23823523
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293452
N-(2,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6466682
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293480
N-(2,3-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149203
N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1490961
4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide
CID 19574253
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572611
N-(4-methylphenyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 4040204

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (CID 19293442) is N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCN(Cc3cccnc3)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is PBLZORDVLWEWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S/c1-15-5-6-16(2)18(12-15)21-19(24)23-10-8-22(9-11-23)14-17-4-3-7-20-13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,24).
What are the key properties of N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 340.50 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19293442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).