1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea

C10H22N2OS — CID 115899161

IUPAC1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
SMILESCCC(CSC)NC(=O)NC(C)(C)C
InChIInChI=1S/C10H22N2OS/c1-6-8(7-14-5)11-9(13)12-10(2,3)4/h8H,6-7H2,1-5H3,(H2,11,12,13)
InChIKeyAPRMGJXGQQOQOV-UHFFFAOYSA-N
MW218.37 g/mol
LogP2.23
Rot. Bonds4

About 1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea

1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea (PubChem CID 115899161) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
PubChem CID115899161
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
SMILESCCC(CSC)NC(=O)NC(C)(C)C
InChIInChI=1S/C10H22N2OS/c1-6-8(7-14-5)11-9(13)12-10(2,3)4/h8H,6-7H2,1-5H3,(H2,11,12,13)
InChIKeyAPRMGJXGQQOQOV-UHFFFAOYSA-N
XLogP2.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115693458
1-tert-butyl-3-(1-cyanobutan-2-yl)urea
CID 62646888
1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115899262
(2R)-4-hydroxy-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 107829130
2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid
CID 114899029
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
1-tert-butyl-3-(3-oxopentan-2-yl)urea
CID 64994030
1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea
CID 88922406
1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea
CID 124615314
3-hydroxy-N-(1-methylsulfanylbutan-2-yl)-3-phenylbutanamide
CID 110026435
(2S)-2-amino-4-methyl-N-(1-methylsulfanylbutan-2-yl)pentanamide
CID 103951305
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea (CID 115899161) is 1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea is CCC(CSC)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea?
The InChIKey is APRMGJXGQQOQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-6-8(7-14-5)11-9(13)12-10(2,3)4/h8H,6-7H2,1-5H3,(H2,11,12,13).
What are the key properties of 1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea?
1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea has a molecular weight of 218.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 115899161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).