N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide

C21H23N5S — CID 22707600

IUPACN-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCc1cccc2ncnc(N3CCN(C(=S)NCc4ccccc4)CC3)c12
InChIInChI=1S/C21H23N5S/c1-16-6-5-9-18-19(16)20(24-15-23-18)25-10-12-26(13-11-25)21(27)22-14-17-7-3-2-4-8-17/h2-9,15H,10-14H2,1H3,(H,22,27)
InChIKeyRLSFSYALTVSTQD-UHFFFAOYSA-N
MW377.52 g/mol
LogP3.13
Rot. Bonds3

About N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide

N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide (PubChem CID 22707600) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide
PubChem CID22707600
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC NameN-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCc1cccc2ncnc(N3CCN(C(=S)NCc4ccccc4)CC3)c12
InChIInChI=1S/C21H23N5S/c1-16-6-5-9-18-19(16)20(24-15-23-18)25-10-12-26(13-11-25)21(27)22-14-17-7-3-2-4-8-17/h2-9,15H,10-14H2,1H3,(H,22,27)
InChIKeyRLSFSYALTVSTQD-UHFFFAOYSA-N
XLogP3.13
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707538
N-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 11350308
4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 22707478
N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide
CID 88999348
4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 17374145
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 969906
(3R)-N-(cyclopropylmethyl)-1-(5-methylquinazolin-4-yl)piperidine-3-carboxamide
CID 96566820
4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
CID 22707566
2-[4-(5-methylquinazolin-4-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455500
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-5-methylquinazoline
CID 133345227
4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide
CID 8696465

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide (CID 22707600) is N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide is Cc1cccc2ncnc(N3CCN(C(=S)NCc4ccccc4)CC3)c12.
What is the InChIKey of N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide?
The InChIKey is RLSFSYALTVSTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-16-6-5-9-18-19(16)20(24-15-23-18)25-10-12-26(13-11-25)21(27)22-14-17-7-3-2-4-8-17/h2-9,15H,10-14H2,1H3,(H,22,27).
What are the key properties of N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide?
N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide has a molecular weight of 377.52 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 22707600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).