1-(N-phenylanilino)-3-propan-2-ylthiourea

C16H19N3S — CID 4567044

IUPAC1-(N-phenylanilino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H19N3S/c1-13(2)17-16(20)18-19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,17,18,20)
InChIKeyZFWZDHDCNOBUOJ-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.61
Rot. Bonds4

About 1-(N-phenylanilino)-3-propan-2-ylthiourea

1-(N-phenylanilino)-3-propan-2-ylthiourea (PubChem CID 4567044) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-(N-phenylanilino)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(N-phenylanilino)-3-propan-2-ylthiourea
PubChem CID4567044
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name1-(N-phenylanilino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H19N3S/c1-13(2)17-16(20)18-19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,17,18,20)
InChIKeyZFWZDHDCNOBUOJ-UHFFFAOYSA-N
XLogP3.61
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
1-Cyclohexyl-3-phenyl-2-thiourea
CID 766306
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
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
2-Phenyl-5-propyl-1,2,4-triazolidine-3-thione
CID 2844968
1-Cyclohexyl-1-methyl-3-phenyl-2-thiourea
CID 853771
1-Amino-1-ethyl-3-(4-fluorophenyl)thiourea
CID 2363284

Frequently Asked Questions

What is the IUPAC name of 1-(N-phenylanilino)-3-propan-2-ylthiourea?
The IUPAC name of 1-(N-phenylanilino)-3-propan-2-ylthiourea (CID 4567044) is 1-(N-phenylanilino)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(N-phenylanilino)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(N-phenylanilino)-3-propan-2-ylthiourea is CC(C)NC(=S)NN(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(N-phenylanilino)-3-propan-2-ylthiourea?
The InChIKey is ZFWZDHDCNOBUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-13(2)17-16(20)18-19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,17,18,20).
What are the key properties of 1-(N-phenylanilino)-3-propan-2-ylthiourea?
1-(N-phenylanilino)-3-propan-2-ylthiourea has a molecular weight of 285.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-phenylanilino)-3-propan-2-ylthiourea is sourced from PubChem (CID 4567044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).