2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile

C13H22N2O2S — CID 63923529

IUPAC2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O2S/c14-9-11-5-2-1-3-7-13(11)15-12-6-4-8-18(16,17)10-12/h11-13,15H,1-8,10H2
InChIKeyRPUNAOUXULEPKR-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.63
Rot. Bonds2

About 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile

2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile (PubChem CID 63923529) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile
PubChem CID63923529
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O2S/c14-9-11-5-2-1-3-7-13(11)15-12-6-4-8-18(16,17)10-12/h11-13,15H,1-8,10H2
InChIKeyRPUNAOUXULEPKR-UHFFFAOYSA-N
XLogP1.63
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile 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

2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile
CID 62743497
2-(cyclopentylamino)cyclopentane-1-carbonitrile
CID 62742199
trans-(1R,2R)-2-[(1,1-dioxothian-3-yl)amino]cyclobutan-1-ol
CID 130610256
(3R)-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 7129043
1,1-dioxo-N-(2-piperidin-2-ylcyclohexyl)thian-3-amine
CID 79541542
N-(2-methylcyclohexyl)-1,1-dioxothiolan-3-amine
CID 16784113
2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile
CID 64741304
2-[(4-propylcyclohexyl)amino]cycloheptane-1-carbonitrile
CID 62741345
1,1-dioxo-N-(8-tricyclo[5.2.1.02,6]decanyl)thian-3-amine
CID 63924783
2-(oxepan-4-ylamino)cyclopentane-1-carbonitrile
CID 65078874
N-(2-methoxycyclohexyl)-1,1-dioxothiolan-3-amine
CID 43757116
2-[(3-propan-2-ylcyclohexyl)amino]cyclopentane-1-carbonitrile
CID 103917447

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile (CID 63923529) is 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile is N#CC1CCCCCC1NC1CCCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile?
The InChIKey is RPUNAOUXULEPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c14-9-11-5-2-1-3-7-13(11)15-12-6-4-8-18(16,17)10-12/h11-13,15H,1-8,10H2.
What are the key properties of 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile?
2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile has a molecular weight of 270.40 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 63923529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).