1-(1-ethylsulfanylpropan-2-yl)-3-methylurea

C7H16N2OS — CID 115661079

IUPAC1-(1-ethylsulfanylpropan-2-yl)-3-methylurea
SMILESCCSCC(C)NC(=O)NC
InChIInChI=1S/C7H16N2OS/c1-4-11-5-6(2)9-7(10)8-3/h6H,4-5H2,1-3H3,(H2,8,9,10)
InChIKeyGXHXKYBGKYLFJZ-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.06
Rot. Bonds4

About 1-(1-ethylsulfanylpropan-2-yl)-3-methylurea

1-(1-ethylsulfanylpropan-2-yl)-3-methylurea (PubChem CID 115661079) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-(1-ethylsulfanylpropan-2-yl)-3-methylurea.

Molecular Properties

Compound Name1-(1-ethylsulfanylpropan-2-yl)-3-methylurea
PubChem CID115661079
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name1-(1-ethylsulfanylpropan-2-yl)-3-methylurea
SMILESCCSCC(C)NC(=O)NC
InChIInChI=1S/C7H16N2OS/c1-4-11-5-6(2)9-7(10)8-3/h6H,4-5H2,1-3H3,(H2,8,9,10)
InChIKeyGXHXKYBGKYLFJZ-UHFFFAOYSA-N
XLogP1.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(1-ethylsulfanylpropan-2-yl)propanamide
CID 107905788
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113499263
cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173670
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107829145
4-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 115662215
(2S)-2-amino-N-(1-ethylsulfanylpropan-2-yl)hexanamide
CID 103831790
4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide
CID 115686786
2-(2-aminoethoxy)-N-(1-ethylsulfanylpropan-2-yl)acetamide
CID 115739921
N-(1-ethylsulfanylpropan-2-yl)-1H-pyrazole-4-carboxamide
CID 115662264
6-amino-N-(1-ethylsulfanylpropan-2-yl)-4,4-dimethylhexanamide
CID 113499092
1-(1-ethylsulfanylpropan-2-yl)-3-propylthiourea
CID 115662555
4-amino-N-(1-ethylsulfanylpropan-2-yl)oxane-4-carboxamide
CID 115763417

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfanylpropan-2-yl)-3-methylurea?
The IUPAC name of 1-(1-ethylsulfanylpropan-2-yl)-3-methylurea (CID 115661079) is 1-(1-ethylsulfanylpropan-2-yl)-3-methylurea.
What is the SMILES notation for 1-(1-ethylsulfanylpropan-2-yl)-3-methylurea?
The canonical SMILES for 1-(1-ethylsulfanylpropan-2-yl)-3-methylurea is CCSCC(C)NC(=O)NC.
What is the InChIKey of 1-(1-ethylsulfanylpropan-2-yl)-3-methylurea?
The InChIKey is GXHXKYBGKYLFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-4-11-5-6(2)9-7(10)8-3/h6H,4-5H2,1-3H3,(H2,8,9,10).
What are the key properties of 1-(1-ethylsulfanylpropan-2-yl)-3-methylurea?
1-(1-ethylsulfanylpropan-2-yl)-3-methylurea has a molecular weight of 176.28 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfanylpropan-2-yl)-3-methylurea is sourced from PubChem (CID 115661079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).