1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

C13H21ClN2O2S — CID 111504992

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C13H21ClN2O2S/c1-13(2,6-8-17)9-16-12(18)15-7-5-10-3-4-11(14)19-10/h3-4,17H,5-9H2,1-2H3,(H2,15,16,18)
InChIKeyQBDAXHDLULIOMO-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.65
Rot. Bonds7

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111504992) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111504992
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C13H21ClN2O2S/c1-13(2,6-8-17)9-16-12(18)15-7-5-10-3-4-11(14)19-10/h3-4,17H,5-9H2,1-2H3,(H2,15,16,18)
InChIKeyQBDAXHDLULIOMO-UHFFFAOYSA-N
XLogP2.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111479494
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111506397
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)thiophene-2-carboxamide
CID 103772360
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylbutanamide
CID 114140578
1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505637
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
2-[[2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 106039693
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47247812
2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxypropanamide
CID 115180056
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438324
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735855

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111504992) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is CC(C)(CCO)CNC(=O)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is QBDAXHDLULIOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-13(2,6-8-17)9-16-12(18)15-7-5-10-3-4-11(14)19-10/h3-4,17H,5-9H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 304.84 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111504992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).