2-propan-2-ylsulfanylethylurea

C6H14N2OS — CID 130549323

IUPAC2-propan-2-ylsulfanylethylurea
SMILESCC(C)SCCNC(N)=O
InChIInChI=1S/C6H14N2OS/c1-5(2)10-4-3-8-6(7)9/h5H,3-4H2,1-2H3,(H3,7,8,9)
InChIKeyPJXBRUMQAXBXFA-UHFFFAOYSA-N
MW162.26 g/mol
LogP0.80
Rot. Bonds4

About 2-propan-2-ylsulfanylethylurea

2-propan-2-ylsulfanylethylurea (PubChem CID 130549323) has the molecular formula C6H14N2OS and a molecular weight of 162.26 g/mol. Its IUPAC name is 2-propan-2-ylsulfanylethylurea.

Molecular Properties

Compound Name2-propan-2-ylsulfanylethylurea
PubChem CID130549323
Molecular FormulaC6H14N2OS
Molecular Weight162.26 g/mol
Exact Mass162.08
IUPAC Name2-propan-2-ylsulfanylethylurea
SMILESCC(C)SCCNC(N)=O
InChIInChI=1S/C6H14N2OS/c1-5(2)10-4-3-8-6(7)9/h5H,3-4H2,1-2H3,(H3,7,8,9)
InChIKeyPJXBRUMQAXBXFA-UHFFFAOYSA-N
XLogP0.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 50.80
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-(Methylsulfanyl)ethyl]urea
CID 248540
S-propan-2-yl N-ethylcarbamothioate
CID 55299382
1,3-Bis(2-(methylsulfanyl)ethyl)urea
CID 86123774
3,3-Dimethyl-1-(2-(methylsulfanyl)ethyl)urea
CID 115575774
3,3-Dimethyl-1-(3-(methylsulfanyl)propyl)urea
CID 115636311
1-Methyl-3-(3-(methylsulfanyl)propyl)urea
CID 115640894
1-Sulfanylethylurea
CID 87845357
(2-((2-(Ethylthio)ethyl)thio)ethyl)urea
CID 3024161
Urea, N-(2-mercaptoethyl)-N'-methyl-
CID 533907
2-(2,2,2-Trifluoroethylsulfanyl)ethylurea
CID 138991840
1-[2-(Methylamino)ethyl]-3-[2-(methylsulfanyl)ethyl]urea
CID 146049128
2-[2-(Carbamoylamino)ethylsulfanyl]propanamide
CID 252276

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanylethylurea?
The IUPAC name of 2-propan-2-ylsulfanylethylurea (CID 130549323) is 2-propan-2-ylsulfanylethylurea.
What is the SMILES notation for 2-propan-2-ylsulfanylethylurea?
The canonical SMILES for 2-propan-2-ylsulfanylethylurea is CC(C)SCCNC(N)=O.
What is the InChIKey of 2-propan-2-ylsulfanylethylurea?
The InChIKey is PJXBRUMQAXBXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2OS/c1-5(2)10-4-3-8-6(7)9/h5H,3-4H2,1-2H3,(H3,7,8,9).
What are the key properties of 2-propan-2-ylsulfanylethylurea?
2-propan-2-ylsulfanylethylurea has a molecular weight of 162.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanylethylurea is sourced from PubChem (CID 130549323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).