1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea

C15H28N2O2S — CID 111508759

IUPAC1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea
SMILESCSC1CCC(NC(=O)NCC2(O)CCCCCC2)C1
InChIInChI=1S/C15H28N2O2S/c1-20-13-7-6-12(10-13)17-14(18)16-11-15(19)8-4-2-3-5-9-15/h12-13,19H,2-11H2,1H3,(H2,16,17,18)
InChIKeyWAHGBRCWRWCLDE-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.65
Rot. Bonds4

About 1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea

1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea (PubChem CID 111508759) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea.

Molecular Properties

Compound Name1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea
PubChem CID111508759
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea
SMILESCSC1CCC(NC(=O)NCC2(O)CCCCCC2)C1
InChIInChI=1S/C15H28N2O2S/c1-20-13-7-6-12(10-13)17-14(18)16-11-15(19)8-4-2-3-5-9-15/h12-13,19H,2-11H2,1H3,(H2,16,17,18)
InChIKeyWAHGBRCWRWCLDE-UHFFFAOYSA-N
XLogP2.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea?
The IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea (CID 111508759) is 1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea.
What is the SMILES notation for 1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea?
The canonical SMILES for 1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea is CSC1CCC(NC(=O)NCC2(O)CCCCCC2)C1.
What is the InChIKey of 1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea?
The InChIKey is WAHGBRCWRWCLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-20-13-7-6-12(10-13)17-14(18)16-11-15(19)8-4-2-3-5-9-15/h12-13,19H,2-11H2,1H3,(H2,16,17,18).
What are the key properties of 1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea?
1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea has a molecular weight of 300.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea is sourced from PubChem (CID 111508759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).