methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate

C17H12N6O3S — CID 169363356

IUPACmethyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc([N+](=O)[O-])ccc1-c1nc2ccccc2c(=O)[nH]1)NC#N
InChIInChI=1S/C17H12N6O3S/c1-27-17(19-9-18)21-14-8-10(23(25)26)6-7-11(14)15-20-13-5-3-2-4-12(13)16(24)22-15/h2-8H,1H3,(H,19,21)(H,20,22,24)
InChIKeyNKWHUGUHPLFGCJ-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.92
Rot. Bonds3

About methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate (PubChem CID 169363356) has the molecular formula C17H12N6O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate
PubChem CID169363356
Molecular FormulaC17H12N6O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC Namemethyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc([N+](=O)[O-])ccc1-c1nc2ccccc2c(=O)[nH]1)NC#N
InChIInChI=1S/C17H12N6O3S/c1-27-17(19-9-18)21-14-8-10(23(25)26)6-7-11(14)15-20-13-5-3-2-4-12(13)16(24)22-15/h2-8H,1H3,(H,19,21)(H,20,22,24)
InChIKeyNKWHUGUHPLFGCJ-UHFFFAOYSA-N
XLogP2.92
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168514605
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one
CID 139685445
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
CID 169360409
4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 136739934
2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one
CID 137129267
2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
CID 168553037
N-(4-nitrophenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 155558818
N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722010
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate (CID 169363356) is methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate is CS/C(=N\c1cc([N+](=O)[O-])ccc1-c1nc2ccccc2c(=O)[nH]1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate?
The InChIKey is NKWHUGUHPLFGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O3S/c1-27-17(19-9-18)21-14-8-10(23(25)26)6-7-11(14)15-20-13-5-3-2-4-12(13)16(24)22-15/h2-8H,1H3,(H,19,21)(H,20,22,24).
What are the key properties of methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate has a molecular weight of 380.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169363356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).