1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea

C13H22N2O2S — CID 111337985

IUPAC1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CNC(=O)NCC(O)C(C)(C)C)s1
InChIInChI=1S/C13H22N2O2S/c1-9-5-6-10(18-9)7-14-12(17)15-8-11(16)13(2,3)4/h5-6,11,16H,7-8H2,1-4H3,(H2,14,15,17)
InChIKeyIZGADSYYTYTWEJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.26
Rot. Bonds4

About 1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea

1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 111337985) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID111337985
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CNC(=O)NCC(O)C(C)(C)C)s1
InChIInChI=1S/C13H22N2O2S/c1-9-5-6-10(18-9)7-14-12(17)15-8-11(16)13(2,3)4/h5-6,11,16H,7-8H2,1-4H3,(H2,14,15,17)
InChIKeyIZGADSYYTYTWEJ-UHFFFAOYSA-N
XLogP2.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Cyclopropyl-1-hydroxypropan-2-yl)-3-[(2,5-dimethylthiophen-3-yl)methyl]urea
CID 75427114
1-(2-Cyclopropyl-2-hydroxypropyl)-3-(thiophen-2-ylmethyl)urea
CID 56764389
1-(2-{(2-hydroxyethyl)[(5-methyl-2-thienyl)methyl]amino}ethyl)-1,3-dihydro-2H-imidazol-2-one
CID 91830299
1-[(5-methylthiophen-2-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 93915924
1-[(2S)-1-methoxypropan-2-yl]-3-(thiophen-2-ylmethyl)urea
CID 94744410
4-[(2R)-2-cyclopropyl-2-hydroxyethyl]-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 97039168
1-[(4-Hydroxyoxan-4-yl)methyl]-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
CID 100631708
1-[(3-Hydroxycyclopentyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 121517249
N-[(5-methylthiophen-2-yl)methyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxamide
CID 112319121
1-(2,2-difluoroethyl)-3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea
CID 124628077
1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea
CID 124628078
1-(2-Hydroxyethyl)-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 6734555

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea (CID 111337985) is 1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea is Cc1ccc(CNC(=O)NCC(O)C(C)(C)C)s1.
What is the InChIKey of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is IZGADSYYTYTWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9-5-6-10(18-9)7-14-12(17)15-8-11(16)13(2,3)4/h5-6,11,16H,7-8H2,1-4H3,(H2,14,15,17).
What are the key properties of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea?
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 270.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 111337985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).