1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea

C13H26N2O2S — CID 111435307

IUPAC1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C13H26N2O2S/c1-11(9-18-2)15-12(16)14-10-13(17)7-5-3-4-6-8-13/h11,17H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyNGVZVZVIFGZOCA-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.12
Rot. Bonds5

About 1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea

1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea (PubChem CID 111435307) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea
PubChem CID111435307
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C13H26N2O2S/c1-11(9-18-2)15-12(16)14-10-13(17)7-5-3-4-6-8-13/h11,17H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyNGVZVZVIFGZOCA-UHFFFAOYSA-N
XLogP2.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.12
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-(1-methylsulfanylpropan-2-yl)urea?
The IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea (CID 111435307) is 1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea.
What is the SMILES notation for 1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The canonical SMILES for 1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea is CSCC(C)NC(=O)NCC1(O)CCCCCC1.
What is the InChIKey of 1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The InChIKey is NGVZVZVIFGZOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-11(9-18-2)15-12(16)14-10-13(17)7-5-3-4-6-8-13/h11,17H,3-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
1-[(1-hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea has a molecular weight of 274.43 g/mol, XLogP of 2.12, 5 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-(1-methylsulfanylpropan-2-yl)urea is sourced from PubChem (CID 111435307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).