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

C9H20N2OS — CID 115693458

IUPAC1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NC(C)(C)C
InChIInChI=1S/C9H20N2OS/c1-7(6-13-5)10-8(12)11-9(2,3)4/h7H,6H2,1-5H3,(H2,10,11,12)
InChIKeyMCTFPBZVXPEVRJ-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.84
Rot. Bonds3

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

1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea (PubChem CID 115693458) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea
PubChem CID115693458
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NC(C)(C)C
InChIInChI=1S/C9H20N2OS/c1-7(6-13-5)10-8(12)11-9(2,3)4/h7H,6H2,1-5H3,(H2,10,11,12)
InChIKeyMCTFPBZVXPEVRJ-UHFFFAOYSA-N
XLogP1.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115899161
1-(1-hydroxypropan-2-yl)-3-(1-methylsulfanylpropan-2-yl)urea
CID 111435312
3-(tert-butylcarbamoylamino)butanamide
CID 115695141
1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
CID 97326673
5-(tert-butylcarbamoylamino)hexanoic acid
CID 82854644
1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea
CID 159105073
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea
CID 111455658
3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid
CID 116537490
1-tert-butyl-3-(3-oxopentan-2-yl)urea
CID 64994030
4-amino-4-methyl-N-(1-methylsulfanylpropan-2-yl)pentanamide
CID 115740492
1-cyclopentyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115640204
2-amino-N-(1-methylsulfanylpropan-2-yl)propanamide
CID 115734652

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea (CID 115693458) is 1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea is CSCC(C)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea?
The InChIKey is MCTFPBZVXPEVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-7(6-13-5)10-8(12)11-9(2,3)4/h7H,6H2,1-5H3,(H2,10,11,12).
What are the key properties of 1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea?
1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea has a molecular weight of 204.34 g/mol, XLogP of 1.84, 3 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-methylsulfanylpropan-2-yl)urea is sourced from PubChem (CID 115693458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).