2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile

C14H24N2S — CID 80600092

IUPAC2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCC1CCCCS1
InChIInChI=1S/C14H24N2S/c15-10-12-6-2-1-3-8-14(12)16-11-13-7-4-5-9-17-13/h12-14,16H,1-9,11H2
InChIKeyFDWLQLHLSFCNTF-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.33
Rot. Bonds3

About 2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile

2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile (PubChem CID 80600092) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile
PubChem CID80600092
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCC1CCCCS1
InChIInChI=1S/C14H24N2S/c15-10-12-6-2-1-3-8-14(12)16-11-13-7-4-5-9-17-13/h12-14,16H,1-9,11H2
InChIKeyFDWLQLHLSFCNTF-UHFFFAOYSA-N
XLogP3.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylmethylamino)cyclohexane-1-carbonitrile
CID 62742568
trans-(1R,2R)-2-(thian-2-ylmethylamino)cyclopentan-1-ol
CID 102733755
2-methyl-N-(thian-2-ylmethyl)thiolan-3-amine
CID 102672978
N-(thian-2-ylmethyl)cyclobutanamine
CID 80599941
2-(2-hydroxyethylamino)cycloheptane-1-carbonitrile
CID 62741123
2-(2-aminoethylamino)cycloheptane-1-carbonitrile
CID 62742996
(3R,4R)-4-(thian-2-ylmethylamino)pyrrolidin-3-ol
CID 130891380
3-(thian-2-ylmethylamino)propanenitrile
CID 80601296
2-(oxolan-3-ylmethylamino)cyclohexane-1-carbonitrile
CID 62742963
N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 80596482
2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile
CID 80723726
2-(prop-2-enylamino)cyclohexane-1-carbonitrile
CID 62743491

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile (CID 80600092) is 2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile is N#CC1CCCCCC1NCC1CCCCS1.
What is the InChIKey of 2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile?
The InChIKey is FDWLQLHLSFCNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c15-10-12-6-2-1-3-8-14(12)16-11-13-7-4-5-9-17-13/h12-14,16H,1-9,11H2.
What are the key properties of 2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile?
2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile has a molecular weight of 252.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 80600092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).