(Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine

C12H13N5S — CID 139357791

IUPAC(Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(C)/C=C\c1ncc(-c2cc(SC)ncn2)[nH]1
InChIInChI=1S/C12H13N5S/c1-8(13)3-4-11-14-6-10(17-11)9-5-12(18-2)16-7-15-9/h3-7,13H,1-2H3,(H,14,17)/b4-3-,13-8+
InChIKeyBHCHUUHMFLARTI-RHWWGGFXSA-N
MW259.34 g/mol
LogP2.64
Rot. Bonds4

About (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine

(Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine (PubChem CID 139357791) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine.

Molecular Properties

Compound Name(Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine
PubChem CID139357791
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name(Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(C)/C=C\c1ncc(-c2cc(SC)ncn2)[nH]1
InChIInChI=1S/C12H13N5S/c1-8(13)3-4-11-14-6-10(17-11)9-5-12(18-2)16-7-15-9/h3-7,13H,1-2H3,(H,14,17)/b4-3-,13-8+
InChIKeyBHCHUUHMFLARTI-RHWWGGFXSA-N
XLogP2.64
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine 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

4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine
CID 447956
2-(2-methylprop-2-enylsulfanyl)-1H-imidazo[4,5-b]pyridine
CID 665481
2-[(pyridin-2-ylsulfanyl)methyl]-1H-benzimidazole
CID 660778
2-{2-[1H-Imidazol-4-yl]ethylthio}-5-nitropyridine
CID 10220586
2-{[2-(1H-Imidazol-4-yl)ethyl]thio}pyridine
CID 10398042
4-(1H-imidazol-2-yl)-N,N-dimethylthieno[3,2-d]pyrimidin-2-amine
CID 44449598
2-ethyl-4-(1H-imidazol-2-yl)thieno[3,2-d]pyrimidine
CID 44449706
Purine, 6-((2-pyridylmethyl)thio)-
CID 95967
4-(dimethyl-1,3-thiazol-5-yl)-N-methylpyrimidin-2-amine
CID 6539278
Amino pyrimidine, 6
CID 2744836
N-(1H-imidazol-5-ylmethyl)-2-methylsulfanylaniline
CID 44343410
2-amino-4-(1H-imidazol-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
CID 166631187

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine?
The IUPAC name of (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine (CID 139357791) is (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine.
What is the SMILES notation for (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine?
The canonical SMILES for (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine is [H]/N=C(C)/C=C\c1ncc(-c2cc(SC)ncn2)[nH]1.
What is the InChIKey of (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine?
The InChIKey is BHCHUUHMFLARTI-RHWWGGFXSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8(13)3-4-11-14-6-10(17-11)9-5-12(18-2)16-7-15-9/h3-7,13H,1-2H3,(H,14,17)/b4-3-,13-8+.
What are the key properties of (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine?
(Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine has a molecular weight of 259.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine is sourced from PubChem (CID 139357791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).