3-methylsulfanylpropylurea

C5H12N2OS — CID 20756432

IUPAC3-methylsulfanylpropylurea
SMILESCSCCCNC(N)=O
InChIInChI=1S/C5H12N2OS/c1-9-4-2-3-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChIKeyDQRCIZOJEHRUKN-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.41
Rot. Bonds4

About 3-methylsulfanylpropylurea

3-methylsulfanylpropylurea (PubChem CID 20756432) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is 3-methylsulfanylpropylurea.

Molecular Properties

Compound Name3-methylsulfanylpropylurea
PubChem CID20756432
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC Name3-methylsulfanylpropylurea
SMILESCSCCCNC(N)=O
InChIInChI=1S/C5H12N2OS/c1-9-4-2-3-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChIKeyDQRCIZOJEHRUKN-UHFFFAOYSA-N
XLogP0.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.41
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

S-Ethyl propylcarbamothioate
CID 181617
[2-(Methylsulfanyl)ethyl]urea
CID 248540
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
4-Ureido-tetrahydrothiophene
CID 90722739
Carbamothioic acid, ethyl-, S-propyl ester
CID 181615
(2-((2-(Ethylthio)ethyl)thio)ethyl)urea
CID 3024161
1-[3-[Difluoro(methyl)-lambda4-sulfanyl]propyl]-3-methylurea
CID 170264475
N-[3-(Methylsulfanyl)propyl]formamide
CID 20396353
Dimercaptopropylurea
CID 129821702

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropylurea?
The IUPAC name of 3-methylsulfanylpropylurea (CID 20756432) is 3-methylsulfanylpropylurea.
What is the SMILES notation for 3-methylsulfanylpropylurea?
The canonical SMILES for 3-methylsulfanylpropylurea is CSCCCNC(N)=O.
What is the InChIKey of 3-methylsulfanylpropylurea?
The InChIKey is DQRCIZOJEHRUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS/c1-9-4-2-3-7-5(6)8/h2-4H2,1H3,(H3,6,7,8).
What are the key properties of 3-methylsulfanylpropylurea?
3-methylsulfanylpropylurea has a molecular weight of 148.23 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropylurea is sourced from PubChem (CID 20756432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).