1,1-dimethyl-3-(3-methylsulfanylpropyl)urea

C7H16N2OS — CID 115636311

IUPAC1,1-dimethyl-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)N(C)C
InChIInChI=1S/C7H16N2OS/c1-9(2)7(10)8-5-4-6-11-3/h4-6H2,1-3H3,(H,8,10)
InChIKeyDVECRBHJVMXATJ-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.01
Rot. Bonds4

About 1,1-dimethyl-3-(3-methylsulfanylpropyl)urea

1,1-dimethyl-3-(3-methylsulfanylpropyl)urea (PubChem CID 115636311) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 1,1-dimethyl-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(3-methylsulfanylpropyl)urea
PubChem CID115636311
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name1,1-dimethyl-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)N(C)C
InChIInChI=1S/C7H16N2OS/c1-9(2)7(10)8-5-4-6-11-3/h4-6H2,1-3H3,(H,8,10)
InChIKeyDVECRBHJVMXATJ-UHFFFAOYSA-N
XLogP1.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1,1-dimethyl-3-(3-methylsulfanylpropyl)urea (CID 115636311) is 1,1-dimethyl-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1,1-dimethyl-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-(3-methylsulfanylpropyl)urea?
The InChIKey is DVECRBHJVMXATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-9(2)7(10)8-5-4-6-11-3/h4-6H2,1-3H3,(H,8,10).
What are the key properties of 1,1-dimethyl-3-(3-methylsulfanylpropyl)urea?
1,1-dimethyl-3-(3-methylsulfanylpropyl)urea has a molecular weight of 176.28 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 115636311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).