1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea

C15H14N4O2S — CID 777040

IUPAC1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
SMILESCc1ccc(NC(=S)NN=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O2S/c1-11-6-8-13(9-7-11)17-15(22)18-16-10-12-4-2-3-5-14(12)19(20)21/h2-10H,1H3,(H2,17,18,22)
InChIKeyFLCKCDBTHAPPQI-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.22
Rot. Bonds4

About 1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea

1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea (PubChem CID 777040) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
PubChem CID777040
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
SMILESCc1ccc(NC(=S)NN=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O2S/c1-11-6-8-13(9-7-11)17-15(22)18-16-10-12-4-2-3-5-14(12)19(20)21/h2-10H,1H3,(H2,17,18,22)
InChIKeyFLCKCDBTHAPPQI-UHFFFAOYSA-N
XLogP3.22
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 7966184
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 5418895
N-(4-methoxyphenyl)-N'-[(E)-(2-nitrophenyl)methylideneamino]oxamide
CID 19660912
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 9122061

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea (CID 777040) is 1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea is Cc1ccc(NC(=S)NN=Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea?
The InChIKey is FLCKCDBTHAPPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-11-6-8-13(9-7-11)17-15(22)18-16-10-12-4-2-3-5-14(12)19(20)21/h2-10H,1H3,(H2,17,18,22).
What are the key properties of 1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea?
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea has a molecular weight of 314.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 777040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).