1-(2-tert-butylsulfanylethyl)-3-phenylurea

C13H20N2OS — CID 2264394

IUPAC1-(2-tert-butylsulfanylethyl)-3-phenylurea
SMILESCC(C)(C)SCCNC(=O)Nc1ccccc1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)17-10-9-14-12(16)15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,14,15,16)
InChIKeyRYUFPLZPGXGWDG-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.34
Rot. Bonds4

About 1-(2-tert-butylsulfanylethyl)-3-phenylurea

1-(2-tert-butylsulfanylethyl)-3-phenylurea (PubChem CID 2264394) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethyl)-3-phenylurea.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethyl)-3-phenylurea
PubChem CID2264394
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(2-tert-butylsulfanylethyl)-3-phenylurea
SMILESCC(C)(C)SCCNC(=O)Nc1ccccc1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)17-10-9-14-12(16)15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,14,15,16)
InChIKeyRYUFPLZPGXGWDG-UHFFFAOYSA-N
XLogP3.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Fenuron
CID 7560
Urea, N-(1-methylethyl)-N'-phenyl-
CID 29852
1-Methyl-3-phenylurea
CID 13880
1-Ethyl-1,3-diphenylurea
CID 98685
N-Cyclopentyl-N'-phenylurea
CID 25740
N-Cyclohexyl-N'-phenylurea
CID 13451
1-Ethyl-3-phenylurea
CID 12115
N-Cyclohexyl-N'-(4-(dimethylamino)phenyl)urea
CID 844453
N-Cyclohexyl-N'-(4-Iodophenyl)Urea
CID 4357
N,N-Diethyl-N'-phenylurea
CID 13906
N-(Cyclohexylmethyl)-N'-phenylurea
CID 4557394
3-Ethyl-1,1-diphenylurea
CID 28929

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-phenylurea?
The IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-phenylurea (CID 2264394) is 1-(2-tert-butylsulfanylethyl)-3-phenylurea.
What is the SMILES notation for 1-(2-tert-butylsulfanylethyl)-3-phenylurea?
The canonical SMILES for 1-(2-tert-butylsulfanylethyl)-3-phenylurea is CC(C)(C)SCCNC(=O)Nc1ccccc1.
What is the InChIKey of 1-(2-tert-butylsulfanylethyl)-3-phenylurea?
The InChIKey is RYUFPLZPGXGWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2,3)17-10-9-14-12(16)15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(2-tert-butylsulfanylethyl)-3-phenylurea?
1-(2-tert-butylsulfanylethyl)-3-phenylurea has a molecular weight of 252.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylethyl)-3-phenylurea is sourced from PubChem (CID 2264394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).