5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine

C17H26N2OS — CID 151254758

IUPAC5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine
SMILESCC1(COc2ccc(CC3CNNS3)cc2)CCCCC1
InChIInChI=1S/C17H26N2OS/c1-17(9-3-2-4-10-17)13-20-15-7-5-14(6-8-15)11-16-12-18-19-21-16/h5-8,16,18-19H,2-4,9-13H2,1H3
InChIKeyNTCBVSMGDOSQJS-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.70
Rot. Bonds5

About 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine

5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine (PubChem CID 151254758) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine.

Molecular Properties

Compound Name5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine
PubChem CID151254758
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine
SMILESCC1(COc2ccc(CC3CNNS3)cc2)CCCCC1
InChIInChI=1S/C17H26N2OS/c1-17(9-3-2-4-10-17)13-20-15-7-5-14(6-8-15)11-16-12-18-19-21-16/h5-8,16,18-19H,2-4,9-13H2,1H3
InChIKeyNTCBVSMGDOSQJS-UHFFFAOYSA-N
XLogP3.70
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2-methylidene-1,3-thiazolidin-4-one
CID 145160182
1-iodo-4-[(1-methylcyclopentyl)methoxy]benzene
CID 130578092
3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one
CID 134240431
5-[[4-[(1-ethylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944217
4-[(1-methylcyclopentyl)methoxy]pyridine
CID 129278119
5-[(1-methylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole
CID 115075931
5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate
CID 174978580
1-amino-2-methyl-1-[4-[(1-methylcyclohexyl)methoxy]phenyl]propan-2-ol
CID 170640391
1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene
CID 65002392
1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
CID 65010002
1-[[4-(3-hydroxybutyl)phenoxy]methyl]cyclohexan-1-ol
CID 65213368
3-[3-[(1-methylcyclohexyl)methoxy]phenyl]propan-1-amine
CID 71018372

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine?
The IUPAC name of 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine (CID 151254758) is 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine.
What is the SMILES notation for 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine?
The canonical SMILES for 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine is CC1(COc2ccc(CC3CNNS3)cc2)CCCCC1.
What is the InChIKey of 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine?
The InChIKey is NTCBVSMGDOSQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-17(9-3-2-4-10-17)13-20-15-7-5-14(6-8-15)11-16-12-18-19-21-16/h5-8,16,18-19H,2-4,9-13H2,1H3.
What are the key properties of 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine?
5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine has a molecular weight of 306.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine is sourced from PubChem (CID 151254758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).