4-(butan-2-ylamino)thiane-4-carbonitrile

C10H18N2S — CID 61320254

IUPAC4-(butan-2-ylamino)thiane-4-carbonitrile
SMILESCCC(C)NC1(C#N)CCSCC1
InChIInChI=1S/C10H18N2S/c1-3-9(2)12-10(8-11)4-6-13-7-5-10/h9,12H,3-7H2,1-2H3
InChIKeyCBWLICCJLVQDQS-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.16
Rot. Bonds3

About 4-(butan-2-ylamino)thiane-4-carbonitrile

4-(butan-2-ylamino)thiane-4-carbonitrile (PubChem CID 61320254) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-(butan-2-ylamino)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(butan-2-ylamino)thiane-4-carbonitrile
PubChem CID61320254
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name4-(butan-2-ylamino)thiane-4-carbonitrile
SMILESCCC(C)NC1(C#N)CCSCC1
InChIInChI=1S/C10H18N2S/c1-3-9(2)12-10(8-11)4-6-13-7-5-10/h9,12H,3-7H2,1-2H3
InChIKeyCBWLICCJLVQDQS-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(butan-2-ylamino)thiane-4-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

3-Cyano-2-methyl-3-athyl-thiomorpholin
CID 129628629
4-(2,2,2-Trifluoroethylamino)thiane-4-carbonitrile
CID 61320252
Tetrahydro-4-(methylamino)-2H-thiopyran-4-acetonitrile
CID 10797254
2-(Tert-butylamino)-3-(thian-4-yl)propanenitrile
CID 20825363
2-(Tert-butylamino)-4-(thian-4-yl)butanenitrile
CID 20825367
2-(Tert-butylamino)-5-(thian-4-yl)pentanenitrile
CID 20825369
2-(Tert-butylamino)-5-thiomorpholin-4-ylpentanenitrile
CID 20825370
2-(Tert-butylamino)-3-ethylsulfanylpropanenitrile
CID 20825436
2-(Tert-butylamino)-4-methylsulfanylbutanenitrile
CID 20825463
3-(Propan-2-ylamino)thiolane-3-carbonitrile
CID 22893165
N-tert-butylthian-4-amine
CID 43428244
4-(Methylamino)thiane-4-carbonitrile
CID 61320037

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)thiane-4-carbonitrile?
The IUPAC name of 4-(butan-2-ylamino)thiane-4-carbonitrile (CID 61320254) is 4-(butan-2-ylamino)thiane-4-carbonitrile.
What is the SMILES notation for 4-(butan-2-ylamino)thiane-4-carbonitrile?
The canonical SMILES for 4-(butan-2-ylamino)thiane-4-carbonitrile is CCC(C)NC1(C#N)CCSCC1.
What is the InChIKey of 4-(butan-2-ylamino)thiane-4-carbonitrile?
The InChIKey is CBWLICCJLVQDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-3-9(2)12-10(8-11)4-6-13-7-5-10/h9,12H,3-7H2,1-2H3.
What are the key properties of 4-(butan-2-ylamino)thiane-4-carbonitrile?
4-(butan-2-ylamino)thiane-4-carbonitrile has a molecular weight of 198.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)thiane-4-carbonitrile is sourced from PubChem (CID 61320254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).