1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea

C12H20N2O2S2 — CID 71787409

IUPAC1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea
SMILESCSCCC(C)(O)CNC(=O)NCc1cccs1
InChIInChI=1S/C12H20N2O2S2/c1-12(16,5-7-17-2)9-14-11(15)13-8-10-4-3-6-18-10/h3-4,6,16H,5,7-9H2,1-2H3,(H2,13,14,15)
InChIKeyCMINIAUGOLSBJP-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.05
Rot. Bonds7

About 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea

1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 71787409) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea
PubChem CID71787409
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea
SMILESCSCCC(C)(O)CNC(=O)NCc1cccs1
InChIInChI=1S/C12H20N2O2S2/c1-12(16,5-7-17-2)9-14-11(15)13-8-10-4-3-6-18-10/h3-4,6,16H,5,7-9H2,1-2H3,(H2,13,14,15)
InChIKeyCMINIAUGOLSBJP-UHFFFAOYSA-N
XLogP2.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-cyclopropyl-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea
CID 94909098
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea
CID 95983775
1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
CID 90498154
1-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(thiophen-2-ylmethyl)urea
CID 71810708
1-[(2R)-2-(1-benzofuran-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea
CID 129417632
(2S)-2-amino-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 22690032
1-[(2R)-2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)urea
CID 95982777
3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
1-(3,4-dimethylphenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984553
2-methyl-2-(methylamino)-N-(thiophen-2-ylmethyl)propanamide
CID 62835443

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea (CID 71787409) is 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea is CSCCC(C)(O)CNC(=O)NCc1cccs1.
What is the InChIKey of 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is CMINIAUGOLSBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-12(16,5-7-17-2)9-14-11(15)13-8-10-4-3-6-18-10/h3-4,6,16H,5,7-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea?
1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 288.44 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 71787409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).