1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea

C16H26N2O2S — CID 111453418

IUPAC1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
SMILESCSCCc1ccc(NC(=O)NCC(C)CC(C)O)cc1
InChIInChI=1S/C16H26N2O2S/c1-12(10-13(2)19)11-17-16(20)18-15-6-4-14(5-7-15)8-9-21-3/h4-7,12-13,19H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyBXJWRJVOEXRXSL-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.12
Rot. Bonds8

About 1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea

1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea (PubChem CID 111453418) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
PubChem CID111453418
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
SMILESCSCCc1ccc(NC(=O)NCC(C)CC(C)O)cc1
InChIInChI=1S/C16H26N2O2S/c1-12(10-13(2)19)11-17-16(20)18-15-6-4-14(5-7-15)8-9-21-3/h4-7,12-13,19H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyBXJWRJVOEXRXSL-UHFFFAOYSA-N
XLogP3.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111453417
1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111455573
1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea
CID 63958742
1-(4-hydroxy-2-methylpentyl)-3-(3-methylphenyl)urea
CID 111444676
1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111579007
1-(3,5-dimethoxyphenyl)-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
CID 95635554
3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride
CID 119769613
3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid
CID 115340942
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452669
1-(2,3-dihydro-1H-inden-5-yl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452821
1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
CID 95981533
1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 129377961

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea (CID 111453418) is 1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea is CSCCc1ccc(NC(=O)NCC(C)CC(C)O)cc1.
What is the InChIKey of 1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea?
The InChIKey is BXJWRJVOEXRXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12(10-13(2)19)11-17-16(20)18-15-6-4-14(5-7-15)8-9-21-3/h4-7,12-13,19H,8-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea?
1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea has a molecular weight of 310.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea is sourced from PubChem (CID 111453418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).