1-butyl-3-(N-phenylanilino)thiourea

C17H21N3S — CID 2470910

IUPAC1-butyl-3-(N-phenylanilino)thiourea
SMILESCCCCNC(=S)NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21N3S/c1-2-3-14-18-17(21)19-20(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3,(H2,18,19,21)
InChIKeyHUAUEHAQZCADIY-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.00
Rot. Bonds6

About 1-butyl-3-(N-phenylanilino)thiourea

1-butyl-3-(N-phenylanilino)thiourea (PubChem CID 2470910) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-butyl-3-(N-phenylanilino)thiourea.

Molecular Properties

Compound Name1-butyl-3-(N-phenylanilino)thiourea
PubChem CID2470910
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-butyl-3-(N-phenylanilino)thiourea
SMILESCCCCNC(=S)NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21N3S/c1-2-3-14-18-17(21)19-20(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3,(H2,18,19,21)
InChIKeyHUAUEHAQZCADIY-UHFFFAOYSA-N
XLogP4.00
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N1-ethyl-2-phenylhydrazine-1-carbothioamide
CID 2731067
N,2-Diphenylhydrazinecarbothioamide
CID 775364
2-Phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol
CID 749973
1,1-Dimethyl-4-phenylthiosemicarbazide
CID 3034493
N'-{3-[(anilinocarbothioyl)amino]propyl}-N-phenylthiourea
CID 1788571
4-Cyclohexyl-1-phenyl-3-thiosemicarbazide
CID 674716
1-Phenyl-3-[(phenylcarbamothioyl)amino]thiourea
CID 695255
1-(2-methoxyethyl)-3-(N-phenylanilino)thiourea
CID 2388700
1-cyclohexyl-3-(N-phenylanilino)thiourea
CID 2422741
Hydrazinecarbothioamide, 2-phenyl-N-(phenylmethyl)-
CID 2324360
2-Phenyl-5-propyl-1,2,4-triazolidine-3-thione
CID 2844968
N-Methyl-2-phenylhydrazinecarbothioamide
CID 4405145

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(N-phenylanilino)thiourea?
The IUPAC name of 1-butyl-3-(N-phenylanilino)thiourea (CID 2470910) is 1-butyl-3-(N-phenylanilino)thiourea.
What is the SMILES notation for 1-butyl-3-(N-phenylanilino)thiourea?
The canonical SMILES for 1-butyl-3-(N-phenylanilino)thiourea is CCCCNC(=S)NN(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-butyl-3-(N-phenylanilino)thiourea?
The InChIKey is HUAUEHAQZCADIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-3-14-18-17(21)19-20(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3,(H2,18,19,21).
What are the key properties of 1-butyl-3-(N-phenylanilino)thiourea?
1-butyl-3-(N-phenylanilino)thiourea has a molecular weight of 299.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(N-phenylanilino)thiourea is sourced from PubChem (CID 2470910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).