2-[(4-sulfanylanilino)methylidene]propanedinitrile

C10H7N3S — CID 168545577

IUPAC2-[(4-sulfanylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(S)cc1
InChIInChI=1S/C10H7N3S/c11-5-8(6-12)7-13-9-1-3-10(14)4-2-9/h1-4,7,13-14H
InChIKeyWOZQEIMDWQFLGV-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.32
Rot. Bonds2

About 2-[(4-sulfanylanilino)methylidene]propanedinitrile

2-[(4-sulfanylanilino)methylidene]propanedinitrile (PubChem CID 168545577) has the molecular formula C10H7N3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-[(4-sulfanylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-sulfanylanilino)methylidene]propanedinitrile
PubChem CID168545577
Molecular FormulaC10H7N3S
Molecular Weight201.25 g/mol
Exact Mass201.04
IUPAC Name2-[(4-sulfanylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(S)cc1
InChIInChI=1S/C10H7N3S/c11-5-8(6-12)7-13-9-1-3-10(14)4-2-9/h1-4,7,13-14H
InChIKeyWOZQEIMDWQFLGV-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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

4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile
CID 17383264
2-[4-(2,2-dicyanoethenylamino)phenyl]acetamide
CID 168545042
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
CID 168542488
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile
CID 168542154
tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
CID 168544907
2-[(4-pyridin-2-ylanilino)methylidene]propanedinitrile
CID 168541859
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
CID 168541636

Frequently Asked Questions

What is the IUPAC name of 2-[(4-sulfanylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-sulfanylanilino)methylidene]propanedinitrile (CID 168545577) is 2-[(4-sulfanylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-sulfanylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-sulfanylanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(S)cc1.
What is the InChIKey of 2-[(4-sulfanylanilino)methylidene]propanedinitrile?
The InChIKey is WOZQEIMDWQFLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S/c11-5-8(6-12)7-13-9-1-3-10(14)4-2-9/h1-4,7,13-14H.
What are the key properties of 2-[(4-sulfanylanilino)methylidene]propanedinitrile?
2-[(4-sulfanylanilino)methylidene]propanedinitrile has a molecular weight of 201.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-sulfanylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).