methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate

C16H14N6S — CID 169363018

IUPACmethyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(-c2cn3ccc(C)nc3n2)cc1)NC#N
InChIInChI=1S/C16H14N6S/c1-11-7-8-22-9-14(21-15(22)19-11)12-3-5-13(6-4-12)20-16(23-2)18-10-17/h3-9H,1-2H3,(H,18,20)
InChIKeyVHLRXGQSLACGEJ-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.13
Rot. Bonds2

About methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate (PubChem CID 169363018) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate
PubChem CID169363018
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Namemethyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(-c2cn3ccc(C)nc3n2)cc1)NC#N
InChIInChI=1S/C16H14N6S/c1-11-7-8-22-9-14(21-15(22)19-11)12-3-5-13(6-4-12)20-16(23-2)18-10-17/h3-9H,1-2H3,(H,18,20)
InChIKeyVHLRXGQSLACGEJ-UHFFFAOYSA-N
XLogP3.13
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.13
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-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate
CID 169363017
2-[[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340210
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
CID 169364351
methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate
CID 118636371
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
N-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-phenylbutanamide
CID 18568502
methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
CID 169360243
methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate
CID 169361154

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate (CID 169363018) is methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate is CS/C(=N\c1ccc(-c2cn3ccc(C)nc3n2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate?
The InChIKey is VHLRXGQSLACGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c1-11-7-8-22-9-14(21-15(22)19-11)12-3-5-13(6-4-12)20-16(23-2)18-10-17/h3-9H,1-2H3,(H,18,20).
What are the key properties of methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate has a molecular weight of 322.40 g/mol, XLogP of 3.13, 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-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169363018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).