3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea

C19H21N3OS — CID 57175317

IUPAC3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea
SMILESCC(C)(C)c1ccc(C#N)cc1N(S)C(=O)NCc1ccccc1
InChIInChI=1S/C19H21N3OS/c1-19(2,3)16-10-9-15(12-20)11-17(16)22(24)18(23)21-13-14-7-5-4-6-8-14/h4-11,24H,13H2,1-3H3,(H,21,23)
InChIKeyOZTYBADZKATWBE-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.42
Rot. Bonds3

About 3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea

3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea (PubChem CID 57175317) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea.

Molecular Properties

Compound Name3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea
PubChem CID57175317
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea
SMILESCC(C)(C)c1ccc(C#N)cc1N(S)C(=O)NCc1ccccc1
InChIInChI=1S/C19H21N3OS/c1-19(2,3)16-10-9-15(12-20)11-17(16)22(24)18(23)21-13-14-7-5-4-6-8-14/h4-11,24H,13H2,1-3H3,(H,21,23)
InChIKeyOZTYBADZKATWBE-UHFFFAOYSA-N
XLogP4.42
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-benzyl-2-(4-cyano-N-methylanilino)acetamide
CID 62982094
2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
CID 62312976
3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
CID 51100896
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
N-[(4-cyanophenyl)methyl]-2-phenylmethoxyacetamide
CID 134035388
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
4-tert-butyl-3-phenylbenzonitrile
CID 90264086
(2R)-N-[(5-cyano-2-fluorophenyl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide
CID 124854289
1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55629712

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea?
The IUPAC name of 3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea (CID 57175317) is 3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea.
What is the SMILES notation for 3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea?
The canonical SMILES for 3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea is CC(C)(C)c1ccc(C#N)cc1N(S)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea?
The InChIKey is OZTYBADZKATWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-19(2,3)16-10-9-15(12-20)11-17(16)22(24)18(23)21-13-14-7-5-4-6-8-14/h4-11,24H,13H2,1-3H3,(H,21,23).
What are the key properties of 3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea?
3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea has a molecular weight of 339.46 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-tert-butyl-5-cyanophenyl)-1-sulfanylurea is sourced from PubChem (CID 57175317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).