1-benzyl-3-(2-nitroanilino)thiourea

C14H14N4O2S — CID 10662116

IUPAC1-benzyl-3-(2-nitroanilino)thiourea
SMILESO=[N+]([O-])c1ccccc1NNC(=S)NCc1ccccc1
InChIInChI=1S/C14H14N4O2S/c19-18(20)13-9-5-4-8-12(13)16-17-14(21)15-10-11-6-2-1-3-7-11/h1-9,16H,10H2,(H2,15,17,21)
InChIKeyARWQZIRXHFVTNN-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.59
Rot. Bonds5

About 1-benzyl-3-(2-nitroanilino)thiourea

1-benzyl-3-(2-nitroanilino)thiourea (PubChem CID 10662116) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-benzyl-3-(2-nitroanilino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-nitroanilino)thiourea
PubChem CID10662116
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name1-benzyl-3-(2-nitroanilino)thiourea
SMILESO=[N+]([O-])c1ccccc1NNC(=S)NCc1ccccc1
InChIInChI=1S/C14H14N4O2S/c19-18(20)13-9-5-4-8-12(13)16-17-14(21)15-10-11-6-2-1-3-7-11/h1-9,16H,10H2,(H2,15,17,21)
InChIKeyARWQZIRXHFVTNN-UHFFFAOYSA-N
XLogP2.59
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-3-(2-nitroanilino)thiourea?
The IUPAC name of 1-benzyl-3-(2-nitroanilino)thiourea (CID 10662116) is 1-benzyl-3-(2-nitroanilino)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-nitroanilino)thiourea?
The canonical SMILES for 1-benzyl-3-(2-nitroanilino)thiourea is O=[N+]([O-])c1ccccc1NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-nitroanilino)thiourea?
The InChIKey is ARWQZIRXHFVTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c19-18(20)13-9-5-4-8-12(13)16-17-14(21)15-10-11-6-2-1-3-7-11/h1-9,16H,10H2,(H2,15,17,21).
What are the key properties of 1-benzyl-3-(2-nitroanilino)thiourea?
1-benzyl-3-(2-nitroanilino)thiourea has a molecular weight of 302.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-nitroanilino)thiourea is sourced from PubChem (CID 10662116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).