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

C14H14N4O2S — CID 10685766

IUPAC1-benzyl-3-(3-nitroanilino)thiourea
SMILESO=[N+]([O-])c1cccc(NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C14H14N4O2S/c19-18(20)13-8-4-7-12(9-13)16-17-14(21)15-10-11-5-2-1-3-6-11/h1-9,16H,10H2,(H2,15,17,21)
InChIKeyZPAMATQOPXGWAN-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.59
Rot. Bonds5

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

1-benzyl-3-(3-nitroanilino)thiourea (PubChem CID 10685766) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-benzyl-3-(3-nitroanilino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-nitroanilino)thiourea
PubChem CID10685766
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name1-benzyl-3-(3-nitroanilino)thiourea
SMILESO=[N+]([O-])c1cccc(NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C14H14N4O2S/c19-18(20)13-8-4-7-12(9-13)16-17-14(21)15-10-11-5-2-1-3-6-11/h1-9,16H,10H2,(H2,15,17,21)
InChIKeyZPAMATQOPXGWAN-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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Related Compounds

Hydrazinecarbothioamide, 2-phenyl-N-(phenylmethyl)-
CID 2324360
1-(3-Nitrophenyl)-3-phenethyl-thiourea
CID 2333121
Benzhydrylamino-2-nitrobenzylhydrazinemethanethione
CID 10571699
4-Methyl-1-(3-nitroanilino)-5-phenyl-imidazole-2-thiol
CID 3006083
1-Benzyl-3-(2-nitro-benzyl)-thiourea
CID 10542327
Benzylamino-2-nitrobenzylhydrazinemethanethione
CID 10662116
4-Methyl-1-(3-nitroanilino)-5-phenylimidazolidine-2-thione
CID 44285889
1-(4-Nitroanilino)-3-prop-2-enylthiourea
CID 3837380
2-(4-nitrophenyl)-N-(o-tolyl)hydrazinecarbothioamide
CID 3514650
4-(4-Nitrobenzyl)-3-thiosemicarbazide
CID 10059583
1-(4-methylphenyl)-3-[4-(4-nitrophenyl)-2-sulfanylidene-1H-imidazol-3-yl]thiourea
CID 76327793
1-Benzyl-3-(4-fluoro-3-nitrophenyl)-2-thiourea
CID 5139828

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-nitroanilino)thiourea?
The IUPAC name of 1-benzyl-3-(3-nitroanilino)thiourea (CID 10685766) is 1-benzyl-3-(3-nitroanilino)thiourea.
What is the SMILES notation for 1-benzyl-3-(3-nitroanilino)thiourea?
The canonical SMILES for 1-benzyl-3-(3-nitroanilino)thiourea is O=[N+]([O-])c1cccc(NNC(=S)NCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-(3-nitroanilino)thiourea?
The InChIKey is ZPAMATQOPXGWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c19-18(20)13-8-4-7-12(9-13)16-17-14(21)15-10-11-5-2-1-3-6-11/h1-9,16H,10H2,(H2,15,17,21).
What are the key properties of 1-benzyl-3-(3-nitroanilino)thiourea?
1-benzyl-3-(3-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-(3-nitroanilino)thiourea is sourced from PubChem (CID 10685766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).