1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea

C20H18N4O2S — CID 8625173

IUPAC1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H18N4O2S/c25-24(26)19-13-11-17(12-14-19)21-20(27)22-23(18-9-5-2-6-10-18)15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,21,22,27)
InChIKeyHJTPAUSZTYFWKD-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.50
Rot. Bonds6

About 1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea

1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea (PubChem CID 8625173) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea
PubChem CID8625173
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H18N4O2S/c25-24(26)19-13-11-17(12-14-19)21-20(27)22-23(18-9-5-2-6-10-18)15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,21,22,27)
InChIKeyHJTPAUSZTYFWKD-UHFFFAOYSA-N
XLogP4.50
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
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

1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 167472805
(Z)-3-(N-benzylanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853080
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea
CID 71390613
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8655216

Frequently Asked Questions

What is the IUPAC name of 1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea (CID 8625173) is 1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea?
The InChIKey is HJTPAUSZTYFWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c25-24(26)19-13-11-17(12-14-19)21-20(27)22-23(18-9-5-2-6-10-18)15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,21,22,27).
What are the key properties of 1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea?
1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea has a molecular weight of 378.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8625173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).