2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile

C7H4N4S — CID 2800869

IUPAC2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1nccs1
InChIInChI=1S/C7H4N4S/c8-3-6(4-9)5-11-7-10-1-2-12-7/h1-2,5H,(H,10,11)
InChIKeyJWUMXGBJSDZWJV-UHFFFAOYSA-N
MW176.20 g/mol
LogP1.49
Rot. Bonds2

About 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile

2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile (PubChem CID 2800869) has the molecular formula C7H4N4S and a molecular weight of 176.20 g/mol. Its IUPAC name is 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile
PubChem CID2800869
Molecular FormulaC7H4N4S
Molecular Weight176.20 g/mol
Exact Mass176.02
IUPAC Name2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1nccs1
InChIInChI=1S/C7H4N4S/c8-3-6(4-9)5-11-7-10-1-2-12-7/h1-2,5H,(H,10,11)
InChIKeyJWUMXGBJSDZWJV-UHFFFAOYSA-N
XLogP1.49
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile 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

N-methyl-1,3-thiazol-2-amine
CID 11959081
Urea, 1-methyl-3-(2-thiazolyl)-2-thio-
CID 3037328
N-propyl-1,3-thiazol-2-amine
CID 12707503
N-Ethyl-1,3-thiazol-2-amine
CID 13699275
Methanimidamide, N,N'-bis(2-thiazolyl)-
CID 2140730
1,3-Thiazol-2-ylthiourea
CID 2771008
CID 5640478
CID 5640478
N-(1-Methylethyl)-2-thiazolamine
CID 2160964
1,3-Thiazol-2-ylcyanamide
CID 13033270
(Prop-2-enylamino)(1,3-thiazol-2-ylamino)methane-1-thione
CID 2307269
(Z)-N,N'-di(thiazol-2-yl)formimidamide
CID 6147307
N-Butyl-2-thiazolamine
CID 4712356

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile (CID 2800869) is 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile is N#CC(C#N)=CNc1nccs1.
What is the InChIKey of 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile?
The InChIKey is JWUMXGBJSDZWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4S/c8-3-6(4-9)5-11-7-10-1-2-12-7/h1-2,5H,(H,10,11).
What are the key properties of 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile?
2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile has a molecular weight of 176.20 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 2800869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).