1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol

C17H25NOS — CID 65123195

IUPAC1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol
SMILESOC1(CNC2CSCc3ccccc32)CCCCCC1
InChIInChI=1S/C17H25NOS/c19-17(9-5-1-2-6-10-17)13-18-16-12-20-11-14-7-3-4-8-15(14)16/h3-4,7-8,16,18-19H,1-2,5-6,9-13H2
InChIKeySECOJLOCGUKSKE-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.65
Rot. Bonds3

About 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol

1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol (PubChem CID 65123195) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol
PubChem CID65123195
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol
SMILESOC1(CNC2CSCc3ccccc32)CCCCCC1
InChIInChI=1S/C17H25NOS/c19-17(9-5-1-2-6-10-17)13-18-16-12-20-11-14-7-3-4-8-15(14)16/h3-4,7-8,16,18-19H,1-2,5-6,9-13H2
InChIKeySECOJLOCGUKSKE-UHFFFAOYSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2,3-dihydro-1H-inden-1-ylamino)methyl]cyclohexan-1-ol
CID 54937894
1-[(2,3-dihydro-1-benzothiophen-3-ylamino)methyl]cyclopentan-1-ol
CID 81345434
N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115717310
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115718050
N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
CID 60894193
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838
N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43767150
N-cyclopropyl-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)acetamide
CID 43778008
N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43768389
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
CID 83116492
1-(2,3-dihydro-1H-inden-1-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936507

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol (CID 65123195) is 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol is OC1(CNC2CSCc3ccccc32)CCCCCC1.
What is the InChIKey of 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol?
The InChIKey is SECOJLOCGUKSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c19-17(9-5-1-2-6-10-17)13-18-16-12-20-11-14-7-3-4-8-15(14)16/h3-4,7-8,16,18-19H,1-2,5-6,9-13H2.
What are the key properties of 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol?
1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol has a molecular weight of 291.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 65123195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).