(2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile

C16H16N6S — CID 11478422

IUPAC(2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCN)n1
InChIInChI=1S/C16H16N6S/c17-7-3-8-19-16-20-9-6-12(22-16)11(10-18)15-21-13-4-1-2-5-14(13)23-15/h1-2,4-6,9,21H,3,7-8,17H2,(H,19,20,22)/b15-11+
InChIKeyRADOLOVYQGMCSK-RVDMUPIBSA-N
MW324.41 g/mol
LogP2.65
Rot. Bonds5

About (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile

(2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile (PubChem CID 11478422) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile
PubChem CID11478422
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name(2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCN)n1
InChIInChI=1S/C16H16N6S/c17-7-3-8-19-16-20-9-6-12(22-16)11(10-18)15-21-13-4-1-2-5-14(13)23-15/h1-2,4-6,9,21H,3,7-8,17H2,(H,19,20,22)/b15-11+
InChIKeyRADOLOVYQGMCSK-RVDMUPIBSA-N
XLogP2.65
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile (CID 11478422) is (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCN)n1.
What is the InChIKey of (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile?
The InChIKey is RADOLOVYQGMCSK-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H16N6S/c17-7-3-8-19-16-20-9-6-12(22-16)11(10-18)15-21-13-4-1-2-5-14(13)23-15/h1-2,4-6,9,21H,3,7-8,17H2,(H,19,20,22)/b15-11+.
What are the key properties of (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile?
(2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile has a molecular weight of 324.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile is sourced from PubChem (CID 11478422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).