1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea

C13H28N2O2S — CID 97326673

IUPAC1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
SMILESCSC[C@H](C)NC(=O)NCC(C)(C)[C@H](O)C(C)C
InChIInChI=1S/C13H28N2O2S/c1-9(2)11(16)13(4,5)8-14-12(17)15-10(3)7-18-6/h9-11,16H,7-8H2,1-6H3,(H2,14,15,17)/t10-,11+/m0/s1
InChIKeyKRXLKBWFKWXUID-WDEREUQCSA-N
MW276.45 g/mol
LogP2.08
Rot. Bonds7

About 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea

1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea (PubChem CID 97326673) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
PubChem CID97326673
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
SMILESCSC[C@H](C)NC(=O)NCC(C)(C)[C@H](O)C(C)C
InChIInChI=1S/C13H28N2O2S/c1-9(2)11(16)13(4,5)8-14-12(17)15-10(3)7-18-6/h9-11,16H,7-8H2,1-6H3,(H2,14,15,17)/t10-,11+/m0/s1
InChIKeyKRXLKBWFKWXUID-WDEREUQCSA-N
XLogP2.08
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea with MolForge

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Related Compounds

1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea
CID 111455658
1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109390118
1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115693458
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea
CID 109389617
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea
CID 109379615
1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389003
N-[1-[(3-hydroxy-2,2,4-trimethylpentyl)amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 109380616
N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide
CID 110017612
1-(1-hydroxypropan-2-yl)-3-(1-methylsulfanylpropan-2-yl)urea
CID 111435312
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109390007
1-cyclopentyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115640204
1-[2-(dimethylamino)phenyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109388887

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea?
The IUPAC name of 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea (CID 97326673) is 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea.
What is the SMILES notation for 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea?
The canonical SMILES for 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea is CSC[C@H](C)NC(=O)NCC(C)(C)[C@H](O)C(C)C.
What is the InChIKey of 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea?
The InChIKey is KRXLKBWFKWXUID-WDEREUQCSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-9(2)11(16)13(4,5)8-14-12(17)15-10(3)7-18-6/h9-11,16H,7-8H2,1-6H3,(H2,14,15,17)/t10-,11+/m0/s1.
What are the key properties of 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea?
1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea has a molecular weight of 276.45 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea is sourced from PubChem (CID 97326673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).