2,2-dimethyl-3-(thian-3-ylamino)propanenitrile

C10H18N2S — CID 104587292

IUPAC2,2-dimethyl-3-(thian-3-ylamino)propanenitrile
SMILESCC(C)(C#N)CNC1CCCSC1
InChIInChI=1S/C10H18N2S/c1-10(2,7-11)8-12-9-4-3-5-13-6-9/h9,12H,3-6,8H2,1-2H3
InChIKeyXCFDSEBPDDKCJM-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.02
Rot. Bonds3

About 2,2-dimethyl-3-(thian-3-ylamino)propanenitrile

2,2-dimethyl-3-(thian-3-ylamino)propanenitrile (PubChem CID 104587292) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-(thian-3-ylamino)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(thian-3-ylamino)propanenitrile
PubChem CID104587292
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name2,2-dimethyl-3-(thian-3-ylamino)propanenitrile
SMILESCC(C)(C#N)CNC1CCCSC1
InChIInChI=1S/C10H18N2S/c1-10(2,7-11)8-12-9-4-3-5-13-6-9/h9,12H,3-6,8H2,1-2H3
InChIKeyXCFDSEBPDDKCJM-UHFFFAOYSA-N
XLogP2.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile
CID 103062807
3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol
CID 115882204
N-(2-cyclopentyl-2-methylpropyl)thiolan-3-amine
CID 115895846
N-(2-cyclohexyl-2-methylpropyl)thiolan-3-amine
CID 115897210
2,2-dimethyl-4-(thian-3-ylamino)butanoic acid
CID 122084398
1-(thian-3-ylamino)propan-2-ol
CID 62873442
(3S)-N-(3-methylbutyl)thian-3-amine
CID 94885631
N-methylthian-3-amine;hydrochloride
CID 86811695
(3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine
CID 125435143
N',N'-diethyl-N-[(3R)-thian-3-yl]ethane-1,2-diamine
CID 94885646
N-(4-methylpentyl)thian-3-amine
CID 62871286
2-(thian-3-ylamino)acetic acid
CID 62872146

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(thian-3-ylamino)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(thian-3-ylamino)propanenitrile (CID 104587292) is 2,2-dimethyl-3-(thian-3-ylamino)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(thian-3-ylamino)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(thian-3-ylamino)propanenitrile is CC(C)(C#N)CNC1CCCSC1.
What is the InChIKey of 2,2-dimethyl-3-(thian-3-ylamino)propanenitrile?
The InChIKey is XCFDSEBPDDKCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-10(2,7-11)8-12-9-4-3-5-13-6-9/h9,12H,3-6,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(thian-3-ylamino)propanenitrile?
2,2-dimethyl-3-(thian-3-ylamino)propanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(thian-3-ylamino)propanenitrile is sourced from PubChem (CID 104587292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).