1-(7-methylsulfinylheptyl)-3-propan-2-ylurea

C12H26N2O2S — CID 15380343

IUPAC1-(7-methylsulfinylheptyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCCCCS(C)=O
InChIInChI=1S/C12H26N2O2S/c1-11(2)14-12(15)13-9-7-5-4-6-8-10-17(3)16/h11H,4-10H2,1-3H3,(H2,13,14,15)
InChIKeyAUWQPTCUIRSWGE-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.02
Rot. Bonds9

About 1-(7-methylsulfinylheptyl)-3-propan-2-ylurea

1-(7-methylsulfinylheptyl)-3-propan-2-ylurea (PubChem CID 15380343) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-(7-methylsulfinylheptyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(7-methylsulfinylheptyl)-3-propan-2-ylurea
PubChem CID15380343
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name1-(7-methylsulfinylheptyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCCCCS(C)=O
InChIInChI=1S/C12H26N2O2S/c1-11(2)14-12(15)13-9-7-5-4-6-8-10-17(3)16/h11H,4-10H2,1-3H3,(H2,13,14,15)
InChIKeyAUWQPTCUIRSWGE-UHFFFAOYSA-N
XLogP2.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.02
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-(7-methylsulfinylheptyl)-3-propan-2-ylurea?
The IUPAC name of 1-(7-methylsulfinylheptyl)-3-propan-2-ylurea (CID 15380343) is 1-(7-methylsulfinylheptyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(7-methylsulfinylheptyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(7-methylsulfinylheptyl)-3-propan-2-ylurea is CC(C)NC(=O)NCCCCCCCS(C)=O.
What is the InChIKey of 1-(7-methylsulfinylheptyl)-3-propan-2-ylurea?
The InChIKey is AUWQPTCUIRSWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-11(2)14-12(15)13-9-7-5-4-6-8-10-17(3)16/h11H,4-10H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(7-methylsulfinylheptyl)-3-propan-2-ylurea?
1-(7-methylsulfinylheptyl)-3-propan-2-ylurea has a molecular weight of 262.42 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methylsulfinylheptyl)-3-propan-2-ylurea is sourced from PubChem (CID 15380343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).