1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea

C15H26N2O2S — CID 111504487

IUPAC1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CNC(=O)NCC(CCO)CC(C)C)s1
InChIInChI=1S/C15H26N2O2S/c1-11(2)8-13(6-7-18)9-16-15(19)17-10-14-5-4-12(3)20-14/h4-5,11,13,18H,6-10H2,1-3H3,(H2,16,17,19)
InChIKeyWSOQFLINBLZEOU-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.90
Rot. Bonds8

About 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea

1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 111504487) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID111504487
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CNC(=O)NCC(CCO)CC(C)C)s1
InChIInChI=1S/C15H26N2O2S/c1-11(2)8-13(6-7-18)9-16-15(19)17-10-14-5-4-12(3)20-14/h4-5,11,13,18H,6-10H2,1-3H3,(H2,16,17,19)
InChIKeyWSOQFLINBLZEOU-UHFFFAOYSA-N
XLogP2.90
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(5-methylthiophen-2-yl)urea
CID 111499032
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(thiophen-2-ylmethyl)urea
CID 111503737
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea
CID 111507954
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methylpropyl)urea
CID 111503800
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea
CID 111337985
3-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 110733947
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51959587
6-amino-2-methyl-N-[(5-methylthiophen-2-yl)methyl]heptanamide
CID 65291508
2-hydroxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 130685032
(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 55029485
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
4-methyl-1-[(5-methylthiophen-2-yl)methylamino]pentan-2-ol
CID 103631692

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea (CID 111504487) is 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea is Cc1ccc(CNC(=O)NCC(CCO)CC(C)C)s1.
What is the InChIKey of 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is WSOQFLINBLZEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-11(2)8-13(6-7-18)9-16-15(19)17-10-14-5-4-12(3)20-14/h4-5,11,13,18H,6-10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 298.45 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 111504487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).