N-[(quinazolin-4-ylamino)carbamothioyl]benzamide

C16H13N5OS — CID 66573988

IUPACN-[(quinazolin-4-ylamino)carbamothioyl]benzamide
SMILESO=C(NC(=S)NNc1ncnc2ccccc12)c1ccccc1
InChIInChI=1S/C16H13N5OS/c22-15(11-6-2-1-3-7-11)19-16(23)21-20-14-12-8-4-5-9-13(12)17-10-18-14/h1-10H,(H,17,18,20)(H2,19,21,22,23)
InChIKeyZELPJFFQNJKYCL-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.26
Rot. Bonds3

About N-[(quinazolin-4-ylamino)carbamothioyl]benzamide

N-[(quinazolin-4-ylamino)carbamothioyl]benzamide (PubChem CID 66573988) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is N-[(quinazolin-4-ylamino)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(quinazolin-4-ylamino)carbamothioyl]benzamide
PubChem CID66573988
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC NameN-[(quinazolin-4-ylamino)carbamothioyl]benzamide
SMILESO=C(NC(=S)NNc1ncnc2ccccc12)c1ccccc1
InChIInChI=1S/C16H13N5OS/c22-15(11-6-2-1-3-7-11)19-16(23)21-20-14-12-8-4-5-9-13(12)17-10-18-14/h1-10H,(H,17,18,20)(H2,19,21,22,23)
InChIKeyZELPJFFQNJKYCL-UHFFFAOYSA-N
XLogP2.26
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N'-quinazolin-4-ylbenzohydrazide
CID 75445250
6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4875508
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[(1S)-1-phenyl-2-(quinazolin-4-ylamino)ethyl]benzamide
CID 121377408
5-(2-bromophenyl)-N'-quinazolin-4-yl-1,2-oxazole-3-carbohydrazide
CID 136575695
quinazolin-4-ylthiourea
CID 22649288
2-(2-methoxyphenoxy)-N'-quinazolin-4-ylacetohydrazide
CID 21002383
5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid
CID 21002389
(1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide
CID 9118407
2-(1,3-dioxoisoindol-2-yl)-N'-quinazolin-4-ylpropanehydrazide
CID 119040707
2-methyl-2-(quinazolin-4-ylamino)propanoic acid
CID 61261745
N'-(5,6-diaminopyrimidin-4-yl)benzohydrazide
CID 10466983

Frequently Asked Questions

What is the IUPAC name of N-[(quinazolin-4-ylamino)carbamothioyl]benzamide?
The IUPAC name of N-[(quinazolin-4-ylamino)carbamothioyl]benzamide (CID 66573988) is N-[(quinazolin-4-ylamino)carbamothioyl]benzamide.
What is the SMILES notation for N-[(quinazolin-4-ylamino)carbamothioyl]benzamide?
The canonical SMILES for N-[(quinazolin-4-ylamino)carbamothioyl]benzamide is O=C(NC(=S)NNc1ncnc2ccccc12)c1ccccc1.
What is the InChIKey of N-[(quinazolin-4-ylamino)carbamothioyl]benzamide?
The InChIKey is ZELPJFFQNJKYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c22-15(11-6-2-1-3-7-11)19-16(23)21-20-14-12-8-4-5-9-13(12)17-10-18-14/h1-10H,(H,17,18,20)(H2,19,21,22,23).
What are the key properties of N-[(quinazolin-4-ylamino)carbamothioyl]benzamide?
N-[(quinazolin-4-ylamino)carbamothioyl]benzamide has a molecular weight of 323.38 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(quinazolin-4-ylamino)carbamothioyl]benzamide is sourced from PubChem (CID 66573988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).