N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide

C21H23N5S — CID 22707538

IUPACN-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCc1ccc2c(N3CCN(C(=S)NCc4ccccc4)CC3)ncnc2c1
InChIInChI=1S/C21H23N5S/c1-16-7-8-18-19(13-16)23-15-24-20(18)25-9-11-26(12-10-25)21(27)22-14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,22,27)
InChIKeyUKWBKBFVWQFVFL-UHFFFAOYSA-N
MW377.52 g/mol
LogP3.13
Rot. Bonds3

About N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide

N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide (PubChem CID 22707538) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide
PubChem CID22707538
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC NameN-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCc1ccc2c(N3CCN(C(=S)NCc4ccccc4)CC3)ncnc2c1
InChIInChI=1S/C21H23N5S/c1-16-7-8-18-19(13-16)23-15-24-20(18)25-9-11-26(12-10-25)21(27)22-14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,22,27)
InChIKeyUKWBKBFVWQFVFL-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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide (CID 22707538) is N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide is Cc1ccc2c(N3CCN(C(=S)NCc4ccccc4)CC3)ncnc2c1.
What is the InChIKey of N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide?
The InChIKey is UKWBKBFVWQFVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-16-7-8-18-19(13-16)23-15-24-20(18)25-9-11-26(12-10-25)21(27)22-14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,22,27).
What are the key properties of N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide?
N-benzyl-4-(7-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-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 22707538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).