2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile

C9H12N4S — CID 119030029

IUPAC2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile
SMILESCSC(NC1CCNC1)=C(C#N)C#N
InChIInChI=1S/C9H12N4S/c1-14-9(7(4-10)5-11)13-8-2-3-12-6-8/h8,12-13H,2-3,6H2,1H3
InChIKeyOUTMURPXUJXJTG-UHFFFAOYSA-N
MW208.29 g/mol
LogP0.56
Rot. Bonds3

About 2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile

2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile (PubChem CID 119030029) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile
PubChem CID119030029
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile
SMILESCSC(NC1CCNC1)=C(C#N)C#N
InChIInChI=1S/C9H12N4S/c1-14-9(7(4-10)5-11)13-8-2-3-12-6-8/h8,12-13H,2-3,6H2,1H3
InChIKeyOUTMURPXUJXJTG-UHFFFAOYSA-N
XLogP0.56
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate
CID 134112818
1-cyclopropyl-3-[(3R)-pyrrolidin-3-yl]urea
CID 79686058
1-pyrrolidin-3-yl-3-[(3R)-pyrrolidin-3-yl]urea
CID 66630468
methyl-N-pyrrolidin-3-ylboronamidic acid
CID 22966452
2,2-dimethyl-N-[(3R)-pyrrolidin-3-yl]propanamide
CID 58468710
N-pyrrolidin-3-ylpropanamide
CID 18337238
pyrrolidin-3-ylcarbamic acid;hydrochloride
CID 141142005
N-propylsulfanylpyrrolidin-3-amine
CID 143248486
oxalic acid;pyrrolidin-3-ylcarbamic acid
CID 66616538
N-[(3S)-pyrrolidin-3-yl]but-2-enamide
CID 79688217
2,2-difluoro-N-[(3S)-pyrrolidin-3-yl]propanamide
CID 131131747
ethane;N-pyrrolidin-3-ylprop-2-enamide
CID 145096848

Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile (CID 119030029) is 2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile is CSC(NC1CCNC1)=C(C#N)C#N.
What is the InChIKey of 2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile?
The InChIKey is OUTMURPXUJXJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-14-9(7(4-10)5-11)13-8-2-3-12-6-8/h8,12-13H,2-3,6H2,1H3.
What are the key properties of 2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile?
2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile has a molecular weight of 208.29 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 119030029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).