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

C9H20N2OS — CID 58903460

IUPAC1-butyl-3-(2-methylsulfanylpropan-2-yl)urea
SMILESCCCCNC(=O)NC(C)(C)SC
InChIInChI=1S/C9H20N2OS/c1-5-6-7-10-8(12)11-9(2,3)13-4/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyZTKDJKGVINXLJN-UHFFFAOYSA-N
MW204.34 g/mol
LogP2.18
Rot. Bonds5

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

1-butyl-3-(2-methylsulfanylpropan-2-yl)urea (PubChem CID 58903460) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-butyl-3-(2-methylsulfanylpropan-2-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-methylsulfanylpropan-2-yl)urea
PubChem CID58903460
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1-butyl-3-(2-methylsulfanylpropan-2-yl)urea
SMILESCCCCNC(=O)NC(C)(C)SC
InChIInChI=1S/C9H20N2OS/c1-5-6-7-10-8(12)11-9(2,3)13-4/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyZTKDJKGVINXLJN-UHFFFAOYSA-N
XLogP2.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methylsulfanylpropan-2-yl)urea?
The IUPAC name of 1-butyl-3-(2-methylsulfanylpropan-2-yl)urea (CID 58903460) is 1-butyl-3-(2-methylsulfanylpropan-2-yl)urea.
What is the SMILES notation for 1-butyl-3-(2-methylsulfanylpropan-2-yl)urea?
The canonical SMILES for 1-butyl-3-(2-methylsulfanylpropan-2-yl)urea is CCCCNC(=O)NC(C)(C)SC.
What is the InChIKey of 1-butyl-3-(2-methylsulfanylpropan-2-yl)urea?
The InChIKey is ZTKDJKGVINXLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-5-6-7-10-8(12)11-9(2,3)13-4/h5-7H2,1-4H3,(H2,10,11,12).
What are the key properties of 1-butyl-3-(2-methylsulfanylpropan-2-yl)urea?
1-butyl-3-(2-methylsulfanylpropan-2-yl)urea has a molecular weight of 204.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methylsulfanylpropan-2-yl)urea is sourced from PubChem (CID 58903460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).