1-(6-methylsulfanylhexyl)-3-propan-2-ylurea

C11H24N2OS — CID 603726

IUPAC1-(6-methylsulfanylhexyl)-3-propan-2-ylurea
SMILESCSCCCCCCNC(=O)NC(C)C
InChIInChI=1S/C11H24N2OS/c1-10(2)13-11(14)12-8-6-4-5-7-9-15-3/h10H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyYWKXGZMBSICNNL-UHFFFAOYSA-N
MW232.39 g/mol
LogP2.62
Rot. Bonds8

About 1-(6-methylsulfanylhexyl)-3-propan-2-ylurea

1-(6-methylsulfanylhexyl)-3-propan-2-ylurea (PubChem CID 603726) has the molecular formula C11H24N2OS and a molecular weight of 232.39 g/mol. Its IUPAC name is 1-(6-methylsulfanylhexyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(6-methylsulfanylhexyl)-3-propan-2-ylurea
PubChem CID603726
Molecular FormulaC11H24N2OS
Molecular Weight232.39 g/mol
Exact Mass232.16
IUPAC Name1-(6-methylsulfanylhexyl)-3-propan-2-ylurea
SMILESCSCCCCCCNC(=O)NC(C)C
InChIInChI=1S/C11H24N2OS/c1-10(2)13-11(14)12-8-6-4-5-7-9-15-3/h10H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyYWKXGZMBSICNNL-UHFFFAOYSA-N
XLogP2.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanylhexyl)-3-propan-2-ylurea?
The IUPAC name of 1-(6-methylsulfanylhexyl)-3-propan-2-ylurea (CID 603726) is 1-(6-methylsulfanylhexyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(6-methylsulfanylhexyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(6-methylsulfanylhexyl)-3-propan-2-ylurea is CSCCCCCCNC(=O)NC(C)C.
What is the InChIKey of 1-(6-methylsulfanylhexyl)-3-propan-2-ylurea?
The InChIKey is YWKXGZMBSICNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS/c1-10(2)13-11(14)12-8-6-4-5-7-9-15-3/h10H,4-9H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-(6-methylsulfanylhexyl)-3-propan-2-ylurea?
1-(6-methylsulfanylhexyl)-3-propan-2-ylurea has a molecular weight of 232.39 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanylhexyl)-3-propan-2-ylurea is sourced from PubChem (CID 603726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).