2-[anilino(sulfanyl)methylidene]propanedinitrile

C10H7N3S — CID 2755556

IUPAC2-[anilino(sulfanyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(S)Nc1ccccc1
InChIInChI=1S/C10H7N3S/c11-6-8(7-12)10(14)13-9-4-2-1-3-5-9/h1-5,13-14H
InChIKeyQTTCGAZJNMIDNO-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.29
Rot. Bonds2

About 2-[anilino(sulfanyl)methylidene]propanedinitrile

2-[anilino(sulfanyl)methylidene]propanedinitrile (PubChem CID 2755556) has the molecular formula C10H7N3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-[anilino(sulfanyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[anilino(sulfanyl)methylidene]propanedinitrile
PubChem CID2755556
Molecular FormulaC10H7N3S
Molecular Weight201.25 g/mol
Exact Mass201.04
IUPAC Name2-[anilino(sulfanyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(S)Nc1ccccc1
InChIInChI=1S/C10H7N3S/c11-6-8(7-12)10(14)13-9-4-2-1-3-5-9/h1-5,13-14H
InChIKeyQTTCGAZJNMIDNO-UHFFFAOYSA-N
XLogP2.29
TPSA59.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium
CID 6914226
3-anilino-2-phenylbut-2-enenitrile
CID 134837967
carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile
CID 146585965
phenylcarbamodithioic acid;hydrochloride
CID 141118460
phenylcarbamothioic S-acid;hydrofluoride
CID 175225521
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
(Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile
CID 10967511
(Z)-3-anilino-3-ethoxy-2-methylprop-2-enenitrile
CID 134986437
(Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid
CID 88841079
1-cyano-2-methyl-3-phenylguanidine;ethane
CID 90945142
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
(Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide
CID 23656200

Frequently Asked Questions

What is the IUPAC name of 2-[anilino(sulfanyl)methylidene]propanedinitrile?
The IUPAC name of 2-[anilino(sulfanyl)methylidene]propanedinitrile (CID 2755556) is 2-[anilino(sulfanyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[anilino(sulfanyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[anilino(sulfanyl)methylidene]propanedinitrile is N#CC(C#N)=C(S)Nc1ccccc1.
What is the InChIKey of 2-[anilino(sulfanyl)methylidene]propanedinitrile?
The InChIKey is QTTCGAZJNMIDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S/c11-6-8(7-12)10(14)13-9-4-2-1-3-5-9/h1-5,13-14H.
What are the key properties of 2-[anilino(sulfanyl)methylidene]propanedinitrile?
2-[anilino(sulfanyl)methylidene]propanedinitrile has a molecular weight of 201.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[anilino(sulfanyl)methylidene]propanedinitrile is sourced from PubChem (CID 2755556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).