1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea

C13H19ClN2OS — CID 3884756

IUPAC1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea
SMILESCC(C)(C)SCCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2OS/c1-13(2,3)18-8-7-15-12(17)16-11-6-4-5-10(14)9-11/h4-6,9H,7-8H2,1-3H3,(H2,15,16,17)
InChIKeyMFXSOWQXXPDHHW-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.99
Rot. Bonds4

About 1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea

1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea (PubChem CID 3884756) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea
PubChem CID3884756
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea
SMILESCC(C)(C)SCCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2OS/c1-13(2,3)18-8-7-15-12(17)16-11-6-4-5-10(14)9-11/h4-6,9H,7-8H2,1-3H3,(H2,15,16,17)
InChIKeyMFXSOWQXXPDHHW-UHFFFAOYSA-N
XLogP3.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.99
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

1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea
CID 126413305
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134
1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea
CID 3856581
tert-butyl 2-[(3-chlorophenyl)carbamoylamino]acetate
CID 140974829
(2S)-N-(2-tert-butylsulfanylethyl)-2-(3-chlorophenoxy)propanamide
CID 94012025
1-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxy]urea
CID 115865549
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
1-(2-azidoethyl)-3-(3-chlorophenyl)urea
CID 61342512
1-(3-chlorophenyl)-3-[4-(diethylamino)butyl]urea
CID 110446856
1-(3-chlorophenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 47455296
1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea
CID 19283635

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea (CID 3884756) is 1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea is CC(C)(C)SCCNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea?
The InChIKey is MFXSOWQXXPDHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-13(2,3)18-8-7-15-12(17)16-11-6-4-5-10(14)9-11/h4-6,9H,7-8H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea?
1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea has a molecular weight of 286.83 g/mol, XLogP of 3.99, 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-(3-chlorophenyl)urea is sourced from PubChem (CID 3884756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).