3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide

C18H21N3S — CID 39160651

IUPAC3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3S/c19-18(22)16-6-4-5-15(13-16)14-20-9-11-21(12-10-20)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H2,19,22)
InChIKeyPMOPZHCLYFMYEW-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.64
Rot. Bonds4

About 3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide

3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 39160651) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID39160651
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3S/c19-18(22)16-6-4-5-15(13-16)14-20-9-11-21(12-10-20)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H2,19,22)
InChIKeyPMOPZHCLYFMYEW-UHFFFAOYSA-N
XLogP2.64
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.64
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

3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 64696100
4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,2-diol
CID 118737764
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
CID 70248909
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474
N-benzyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzamide
CID 83288344
N-benzyl-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzamide
CID 42858908

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide (CID 39160651) is 3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide is NC(=S)c1cccc(CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is PMOPZHCLYFMYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c19-18(22)16-6-4-5-15(13-16)14-20-9-11-21(12-10-20)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H2,19,22).
What are the key properties of 3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide?
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 311.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 39160651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).