1-(2-methylphenyl)-3-(4-nitroanilino)thiourea

C14H14N4O2S — CID 3514650

IUPAC1-(2-methylphenyl)-3-(4-nitroanilino)thiourea
SMILESCc1ccccc1NC(=S)NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O2S/c1-10-4-2-3-5-13(10)15-14(21)17-16-11-6-8-12(9-7-11)18(19)20/h2-9,16H,1H3,(H2,15,17,21)
InChIKeyDKUWOJXNLLXZIW-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.22
Rot. Bonds4

About 1-(2-methylphenyl)-3-(4-nitroanilino)thiourea

1-(2-methylphenyl)-3-(4-nitroanilino)thiourea (PubChem CID 3514650) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(4-nitroanilino)thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(4-nitroanilino)thiourea
PubChem CID3514650
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name1-(2-methylphenyl)-3-(4-nitroanilino)thiourea
SMILESCc1ccccc1NC(=S)NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O2S/c1-10-4-2-3-5-13(10)15-14(21)17-16-11-6-8-12(9-7-11)18(19)20/h2-9,16H,1H3,(H2,15,17,21)
InChIKeyDKUWOJXNLLXZIW-UHFFFAOYSA-N
XLogP3.22
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(4-nitroanilino)thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-(4-nitroanilino)thiourea (CID 3514650) is 1-(2-methylphenyl)-3-(4-nitroanilino)thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-(4-nitroanilino)thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-(4-nitroanilino)thiourea is Cc1ccccc1NC(=S)NNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-(4-nitroanilino)thiourea?
The InChIKey is DKUWOJXNLLXZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-10-4-2-3-5-13(10)15-14(21)17-16-11-6-8-12(9-7-11)18(19)20/h2-9,16H,1H3,(H2,15,17,21).
What are the key properties of 1-(2-methylphenyl)-3-(4-nitroanilino)thiourea?
1-(2-methylphenyl)-3-(4-nitroanilino)thiourea has a molecular weight of 302.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(4-nitroanilino)thiourea is sourced from PubChem (CID 3514650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).