1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea

C15H14N4O3S — CID 3135471

IUPAC1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O3S/c20-14(12-7-4-8-13(9-12)19(21)22)17-18-15(23)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,20)(H2,16,18,23)
InChIKeyNWNIWZVRAFECSZ-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.90
Rot. Bonds4

About 1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea

1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea (PubChem CID 3135471) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea
PubChem CID3135471
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O3S/c20-14(12-7-4-8-13(9-12)19(21)22)17-18-15(23)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,20)(H2,16,18,23)
InChIKeyNWNIWZVRAFECSZ-UHFFFAOYSA-N
XLogP1.90
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.90
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-[(3-nitrobenzoyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea (CID 3135471) is 1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea is O=C(NNC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea?
The InChIKey is NWNIWZVRAFECSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c20-14(12-7-4-8-13(9-12)19(21)22)17-18-15(23)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,20)(H2,16,18,23).
What are the key properties of 1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea?
1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea has a molecular weight of 330.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-nitrobenzoyl)amino]thiourea is sourced from PubChem (CID 3135471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).