1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea

C17H14N6O3S — CID 15697007

IUPAC1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
SMILESCc1nc2ccccc2c(=O)n1NC(=S)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N6O3S/c1-11-19-15-8-3-2-7-14(15)16(24)22(11)21-17(27)20-18-10-12-5-4-6-13(9-12)23(25)26/h2-10H,1H3,(H2,20,21,27)/b18-10+
InChIKeyRGNBTHKCFIHYAP-VCHYOVAHSA-N
MW382.41 g/mol
LogP2.07
Rot. Bonds4

About 1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea

1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea (PubChem CID 15697007) has the molecular formula C17H14N6O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
PubChem CID15697007
Molecular FormulaC17H14N6O3S
Molecular Weight382.41 g/mol
Exact Mass382.08
IUPAC Name1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
SMILESCc1nc2ccccc2c(=O)n1NC(=S)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N6O3S/c1-11-19-15-8-3-2-7-14(15)16(24)22(11)21-17(27)20-18-10-12-5-4-6-13(9-12)23(25)26/h2-10H,1H3,(H2,20,21,27)/b18-10+
InChIKeyRGNBTHKCFIHYAP-VCHYOVAHSA-N
XLogP2.07
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6878556
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
2-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5394055
3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide
CID 172994565
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
2-cyclopropyl-N-[(E)-(3-nitrophenyl)methylideneamino]quinoline-4-carboxamide
CID 6884339
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 4596802
2-(4-bromophenyl)-N-[(3-nitrophenyl)methylideneamino]quinoline-4-carboxamide
CID 2337421
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea (CID 15697007) is 1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea is Cc1nc2ccccc2c(=O)n1NC(=S)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is RGNBTHKCFIHYAP-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N6O3S/c1-11-19-15-8-3-2-7-14(15)16(24)22(11)21-17(27)20-18-10-12-5-4-6-13(9-12)23(25)26/h2-10H,1H3,(H2,20,21,27)/b18-10+.
What are the key properties of 1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 382.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 15697007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).