2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide

C16H19N5S — CID 39160418

IUPAC2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19N5S/c17-15(22)14-5-2-1-4-13(14)12-20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7H,8-12H2,(H2,17,22)
InChIKeyMRGMUBPQSPHCNQ-UHFFFAOYSA-N
MW313.43 g/mol
LogP1.43
Rot. Bonds4

About 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide

2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 39160418) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID39160418
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19N5S/c17-15(22)14-5-2-1-4-13(14)12-20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7H,8-12H2,(H2,17,22)
InChIKeyMRGMUBPQSPHCNQ-UHFFFAOYSA-N
XLogP1.43
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.43
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

2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 62368620
2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43509117
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558301
2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine
CID 19993613
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzamide
CID 22199066
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79938287

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide (CID 39160418) is 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccccc1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is MRGMUBPQSPHCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c17-15(22)14-5-2-1-4-13(14)12-20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7H,8-12H2,(H2,17,22).
What are the key properties of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide?
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 313.43 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 39160418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).