1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea

C13H22N2O2S2 — CID 111444208

IUPAC1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea
SMILESCSC(CO)C(C)NC(=O)NCC(C)c1cccs1
InChIInChI=1S/C13H22N2O2S2/c1-9(11-5-4-6-19-11)7-14-13(17)15-10(2)12(8-16)18-3/h4-6,9-10,12,16H,7-8H2,1-3H3,(H2,14,15,17)
InChIKeyHYVXWKRPAFRHJF-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.26
Rot. Bonds7

About 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea

1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea (PubChem CID 111444208) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea
PubChem CID111444208
Molecular FormulaC13H22N2O2S2
Molecular Weight302.46 g/mol
Exact Mass302.11
IUPAC Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea
SMILESCSC(CO)C(C)NC(=O)NCC(C)c1cccs1
InChIInChI=1S/C13H22N2O2S2/c1-9(11-5-4-6-19-11)7-14-13(17)15-10(2)12(8-16)18-3/h4-6,9-10,12,16H,7-8H2,1-3H3,(H2,14,15,17)
InChIKeyHYVXWKRPAFRHJF-UHFFFAOYSA-N
XLogP2.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 103798681
1-[(1R)-1-(oxan-4-yl)ethyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97087338
1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 111454012
1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea
CID 97087435
1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111443751
(2S)-2-hydroxy-3-(1-thiophen-2-ylethylcarbamoylamino)propanoic acid
CID 107838444
1-[(2-hydroxycyclopentyl)methyl]-3-(2-thiophen-2-ylpropyl)urea
CID 71868184
1-[(1-methoxycyclobutyl)methyl]-3-(2-thiophen-2-ylpropyl)urea
CID 86785501
1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97087400
N-propan-2-yl-3-thiophen-2-ylbutanamide
CID 175911006
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbutanamide
CID 103798799
1-(2-hydroxy-3-methylpentyl)-3-(1-thiophen-2-ylpropyl)urea
CID 111338206

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea?
The IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea (CID 111444208) is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea?
The canonical SMILES for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea is CSC(CO)C(C)NC(=O)NCC(C)c1cccs1.
What is the InChIKey of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea?
The InChIKey is HYVXWKRPAFRHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-9(11-5-4-6-19-11)7-14-13(17)15-10(2)12(8-16)18-3/h4-6,9-10,12,16H,7-8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea?
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea has a molecular weight of 302.46 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea is sourced from PubChem (CID 111444208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).