1-tert-butyl-3-(3-methylsulfanylpropyl)urea

C9H20N2OS — CID 115693455

IUPAC1-tert-butyl-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C9H20N2OS/c1-9(2,3)11-8(12)10-6-5-7-13-4/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyURWKWDSTHKAKQI-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.84
Rot. Bonds4

About 1-tert-butyl-3-(3-methylsulfanylpropyl)urea

1-tert-butyl-3-(3-methylsulfanylpropyl)urea (PubChem CID 115693455) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-methylsulfanylpropyl)urea
PubChem CID115693455
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1-tert-butyl-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C9H20N2OS/c1-9(2,3)11-8(12)10-6-5-7-13-4/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyURWKWDSTHKAKQI-UHFFFAOYSA-N
XLogP1.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
1-tert-butyl-3-(3-chloropropyl)urea
CID 108896882
1-tert-butyl-3-hexylurea
CID 115571487
1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid
CID 114128566
ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea
CID 142314195
1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea
CID 111435214
1-tert-butyl-3-pent-4-ynylurea
CID 103753240
2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 79801540
N-(3-methylsulfanylpropyl)-2-sulfanylpropanamide
CID 107030299
1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 115695158

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-tert-butyl-3-(3-methylsulfanylpropyl)urea (CID 115693455) is 1-tert-butyl-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-tert-butyl-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(3-methylsulfanylpropyl)urea?
The InChIKey is URWKWDSTHKAKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-9(2,3)11-8(12)10-6-5-7-13-4/h5-7H2,1-4H3,(H2,10,11,12).
What are the key properties of 1-tert-butyl-3-(3-methylsulfanylpropyl)urea?
1-tert-butyl-3-(3-methylsulfanylpropyl)urea has a molecular weight of 204.34 g/mol, XLogP of 1.84, 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-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 115693455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).