methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate

C14H11N5S2 — CID 169363017

IUPACmethyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(-c2cn3ccsc3n2)cc1)NC#N
InChIInChI=1S/C14H11N5S2/c1-20-13(16-9-15)17-11-4-2-10(3-5-11)12-8-19-6-7-21-14(19)18-12/h2-8H,1H3,(H,16,17)
InChIKeySCBAVLOEQCZAOH-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.48
Rot. Bonds2

About methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate

methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate (PubChem CID 169363017) has the molecular formula C14H11N5S2 and a molecular weight of 313.41 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate
PubChem CID169363017
Molecular FormulaC14H11N5S2
Molecular Weight313.41 g/mol
Exact Mass313.05
IUPAC Namemethyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(-c2cn3ccsc3n2)cc1)NC#N
InChIInChI=1S/C14H11N5S2/c1-20-13(16-9-15)17-11-4-2-10(3-5-11)12-8-19-6-7-21-14(19)18-12/h2-8H,1H3,(H,16,17)
InChIKeySCBAVLOEQCZAOH-UHFFFAOYSA-N
XLogP3.48
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate
CID 169363018
6-(4-azidophenyl)imidazo[2,1-b][1,3]thiazole
CID 150120131
1-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(4-methylphenyl)urea
CID 43936533
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2-(methylamino)propanamide
CID 62639517
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)butanamide
CID 852131
1-cyano-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)cyclopentane-1-carboxamide
CID 29240895
3-(4-cyanophenyl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)propanamide
CID 37039350
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 37038934
methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361139
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-methoxybenzamide
CID 3651637
methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate
CID 169362724
6-[4-(2-methoxyethyl)phenyl]imidazo[2,1-b][1,3]thiazole
CID 115403295

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate (CID 169363017) is methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate is CS/C(=N\c1ccc(-c2cn3ccsc3n2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate?
The InChIKey is SCBAVLOEQCZAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5S2/c1-20-13(16-9-15)17-11-4-2-10(3-5-11)12-8-19-6-7-21-14(19)18-12/h2-8H,1H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate?
methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate has a molecular weight of 313.41 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate is sourced from PubChem (CID 169363017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).