1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea

C14H26N2O3S — CID 124890300

IUPAC1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea
SMILESCN(CC1(O)CCCCCC1)C(=O)N[C@@H]1CC[S@@](=O)C1
InChIInChI=1S/C14H26N2O3S/c1-16(11-14(18)7-4-2-3-5-8-14)13(17)15-12-6-9-20(19)10-12/h12,18H,2-11H2,1H3,(H,15,17)/t12-,20-/m1/s1
InChIKeyQUPFHDXEZLRIDQ-MPBGBICISA-N
MW302.44 g/mol
LogP1.23
Rot. Bonds3

About 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea

1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea (PubChem CID 124890300) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea
PubChem CID124890300
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea
SMILESCN(CC1(O)CCCCCC1)C(=O)N[C@@H]1CC[S@@](=O)C1
InChIInChI=1S/C14H26N2O3S/c1-16(11-14(18)7-4-2-3-5-8-14)13(17)15-12-6-9-20(19)10-12/h12,18H,2-11H2,1H3,(H,15,17)/t12-,20-/m1/s1
InChIKeyQUPFHDXEZLRIDQ-MPBGBICISA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea?
The IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea (CID 124890300) is 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea.
What is the SMILES notation for 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea?
The canonical SMILES for 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea is CN(CC1(O)CCCCCC1)C(=O)N[C@@H]1CC[S@@](=O)C1.
What is the InChIKey of 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea?
The InChIKey is QUPFHDXEZLRIDQ-MPBGBICISA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-16(11-14(18)7-4-2-3-5-8-14)13(17)15-12-6-9-20(19)10-12/h12,18H,2-11H2,1H3,(H,15,17)/t12-,20-/m1/s1.
What are the key properties of 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea?
1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea has a molecular weight of 302.44 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycycloheptyl)methyl]-1-methyl-3-[(1R,3R)-1-oxothiolan-3-yl]urea is sourced from PubChem (CID 124890300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).