1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea

C8H18N2OS — CID 130436567

IUPAC1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea
SMILESCCSCNC(=O)NCC(C)C
InChIInChI=1S/C8H18N2OS/c1-4-12-6-10-8(11)9-5-7(2)3/h7H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyIZJJHRLTXGJJMH-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.65
Rot. Bonds5

About 1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea

1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea (PubChem CID 130436567) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea
PubChem CID130436567
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea
SMILESCCSCNC(=O)NCC(C)C
InChIInChI=1S/C8H18N2OS/c1-4-12-6-10-8(11)9-5-7(2)3/h7H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyIZJJHRLTXGJJMH-UHFFFAOYSA-N
XLogP1.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.65
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-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea?
The IUPAC name of 1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea (CID 130436567) is 1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea?
The canonical SMILES for 1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea is CCSCNC(=O)NCC(C)C.
What is the InChIKey of 1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea?
The InChIKey is IZJJHRLTXGJJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-4-12-6-10-8(11)9-5-7(2)3/h7H,4-6H2,1-3H3,(H2,9,10,11).
What are the key properties of 1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea?
1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea has a molecular weight of 190.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylsulfanylmethyl)-3-(2-methylpropyl)urea is sourced from PubChem (CID 130436567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).