1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea

C12H14N4O2S — CID 6902926

IUPAC1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
SMILESC=C(C)CNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2S/c1-9(2)7-13-12(19)15-14-8-10-3-5-11(6-4-10)16(17)18/h3-6,8H,1,7H2,2H3,(H2,13,15,19)/b14-8+
InChIKeyOOWRQOHQMLKBOX-RIYZIHGNSA-N
MW278.34 g/mol
LogP1.97
Rot. Bonds5

About 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea

1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea (PubChem CID 6902926) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
PubChem CID6902926
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
SMILESC=C(C)CNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2S/c1-9(2)7-13-12(19)15-14-8-10-3-5-11(6-4-10)16(17)18/h3-6,8H,1,7H2,2H3,(H2,13,15,19)/b14-8+
InChIKeyOOWRQOHQMLKBOX-RIYZIHGNSA-N
XLogP1.97
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

Analyze 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzaldehyde, p-nitro-, thiosemicarbazone
CID 5711038
Hydrazinecarbothioamide, 2-[(2-nitrophenyl)methylene]-
CID 6876528
N1-methyl-2-[4-(dimethylamino)benzylidene]hydrazine-1-carbothioamide
CID 7728946
4-Allyl-5-(3-nitrophenyl)-4h-1,2,4-triazole-3-thiol
CID 720910
3-Nitrobenzaldehyde thiosemicarbazone
CID 6864755
4-Nitrobenzaldehyde N-phenylthiosemicarbazone
CID 6864430
3-Nitrobenzaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 6875570
4-[(4-nitrobenzylidene)amino]-4H-1,2,4-triazole-3-thiol
CID 6858815
4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 767487
4-butyl-5-(4-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2205509
1-(4-Fluorophenyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 3414094
CID 4426168
CID 4426168

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea (CID 6902926) is 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea is C=C(C)CNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
The InChIKey is OOWRQOHQMLKBOX-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-9(2)7-13-12(19)15-14-8-10-3-5-11(6-4-10)16(17)18/h3-6,8H,1,7H2,2H3,(H2,13,15,19)/b14-8+.
What are the key properties of 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea has a molecular weight of 278.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6902926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).