3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile

C10H17N5S — CID 79951037

IUPAC3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile
SMILESCC1SCCCC1(C#N)NCCCN=[N+]=[N-]
InChIInChI=1S/C10H17N5S/c1-9-10(8-11,4-2-7-16-9)13-5-3-6-14-15-12/h9,13H,2-7H2,1H3
InChIKeyCLSGXWDVZQHGDB-UHFFFAOYSA-N
MW239.35 g/mol
LogP2.45
Rot. Bonds5

About 3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile

3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile (PubChem CID 79951037) has the molecular formula C10H17N5S and a molecular weight of 239.35 g/mol. Its IUPAC name is 3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile
PubChem CID79951037
Molecular FormulaC10H17N5S
Molecular Weight239.35 g/mol
Exact Mass239.12
IUPAC Name3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile
SMILESCC1SCCCC1(C#N)NCCCN=[N+]=[N-]
InChIInChI=1S/C10H17N5S/c1-9-10(8-11,4-2-7-16-9)13-5-3-6-14-15-12/h9,13H,2-7H2,1H3
InChIKeyCLSGXWDVZQHGDB-UHFFFAOYSA-N
XLogP2.45
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(Tert-butylamino)-3-(thian-4-yl)propanenitrile
CID 20825363
2-(Tert-butylamino)-4-(thian-4-yl)butanenitrile
CID 20825367
4-(Propan-2-ylamino)thiane-4-carbonitrile
CID 61320248
3-(Propan-2-ylamino)thiane-3-carbonitrile
CID 62872746
4-(Ethylamino)thiane-4-carbonitrile
CID 12275891
4-(2-Methylpropylamino)thiane-4-carbonitrile
CID 61317784
4-(Propylamino)thiane-4-carbonitrile
CID 61320038
4-(Butan-2-ylamino)thiane-4-carbonitrile
CID 61320254
6-Tert-butylsulfanyl-2-(ethylamino)-2-methylhexanenitrile
CID 61919445
6-Tert-butylsulfanyl-2-methyl-2-(propylamino)hexanenitrile
CID 61919446
5-Cyclohexylsulfanyl-2-(ethylamino)-2-methylpentanenitrile
CID 61919700
5-Cyclohexylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
CID 61919701

Frequently Asked Questions

What is the IUPAC name of 3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile?
The IUPAC name of 3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile (CID 79951037) is 3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile.
What is the SMILES notation for 3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile?
The canonical SMILES for 3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile is CC1SCCCC1(C#N)NCCCN=[N+]=[N-].
What is the InChIKey of 3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile?
The InChIKey is CLSGXWDVZQHGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5S/c1-9-10(8-11,4-2-7-16-9)13-5-3-6-14-15-12/h9,13H,2-7H2,1H3.
What are the key properties of 3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile?
3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile has a molecular weight of 239.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile is sourced from PubChem (CID 79951037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).