1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea

C21H18N4O3S — CID 39378537

IUPAC1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
SMILESCc1ccc(Sc2ccc(/C=N/NC(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N4O3S/c1-15-7-10-18(11-8-15)29-20-12-9-16(13-19(20)25(27)28)14-22-24-21(26)23-17-5-3-2-4-6-17/h2-14H,1H3,(H2,23,24,26)/b22-14+
InChIKeyLKCDVROBXNNONI-HYARGMPZSA-N
MW406.47 g/mol
LogP5.21
Rot. Bonds6

About 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea

1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea (PubChem CID 39378537) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
PubChem CID39378537
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
SMILESCc1ccc(Sc2ccc(/C=N/NC(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N4O3S/c1-15-7-10-18(11-8-15)29-20-12-9-16(13-19(20)25(27)28)14-22-24-21(26)23-17-5-3-2-4-6-17/h2-14H,1H3,(H2,23,24,26)/b22-14+
InChIKeyLKCDVROBXNNONI-HYARGMPZSA-N
XLogP5.21
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea 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

3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
CID 4075173
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 3362529
4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4535834
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
CID 39378678
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
1-[(4-methylsulfanylphenyl)methylideneamino]-3-phenylurea
CID 807471
1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
CID 39378607
1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 926783
4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4027376
4-acetamido-N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 124551903
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea (CID 39378537) is 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea is Cc1ccc(Sc2ccc(/C=N/NC(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea?
The InChIKey is LKCDVROBXNNONI-HYARGMPZSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-15-7-10-18(11-8-15)29-20-12-9-16(13-19(20)25(27)28)14-22-24-21(26)23-17-5-3-2-4-6-17/h2-14H,1H3,(H2,23,24,26)/b22-14+.
What are the key properties of 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea?
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea has a molecular weight of 406.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 39378537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).