4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide

C18H18N6S — CID 3525121

IUPAC4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc2ncncc2c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18N6S/c25-18(22-15-4-5-16-14(11-15)12-19-13-21-16)24-9-7-23(8-10-24)17-3-1-2-6-20-17/h1-6,11-13H,7-10H2,(H,22,25)
InChIKeyXYAFGXIRENJACT-UHFFFAOYSA-N
MW350.45 g/mol
LogP2.54
Rot. Bonds2

About 4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide

4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide (PubChem CID 3525121) has the molecular formula C18H18N6S and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide
PubChem CID3525121
Molecular FormulaC18H18N6S
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC Name4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc2ncncc2c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18N6S/c25-18(22-15-4-5-16-14(11-15)12-19-13-21-16)24-9-7-23(8-10-24)17-3-1-2-6-20-17/h1-6,11-13H,7-10H2,(H,22,25)
InChIKeyXYAFGXIRENJACT-UHFFFAOYSA-N
XLogP2.54
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 52.54
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 1080923
N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3600467
N-(2,1,3-benzothiadiazol-5-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 778358
4-pyridin-2-yl-N-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylpiperazine-1-carboxamide
CID 126341158
N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide
CID 1331085
4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide
CID 4118042
4-pyridin-2-yl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 18101774
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 25112862
N-(2-methyl-1,3-benzoxazol-5-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 893544
N-(4-aminophenyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108897073

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide (CID 3525121) is 4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide is S=C(Nc1ccc2ncncc2c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide?
The InChIKey is XYAFGXIRENJACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S/c25-18(22-15-4-5-16-14(11-15)12-19-13-21-16)24-9-7-23(8-10-24)17-3-1-2-6-20-17/h1-6,11-13H,7-10H2,(H,22,25).
What are the key properties of 4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide?
4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide has a molecular weight of 350.45 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 3525121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).