methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate

C16H18N6S — CID 169360949

IUPACmethyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(N(C)c2nc(C)cc(C)n2)cc1)NC#N
InChIInChI=1S/C16H18N6S/c1-11-9-12(2)20-15(19-11)22(3)14-7-5-13(6-8-14)21-16(23-4)18-10-17/h5-9H,1-4H3,(H,18,21)
InChIKeyALMSHKAGXQSAPF-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.28
Rot. Bonds3

About methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate

methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate (PubChem CID 169360949) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate
PubChem CID169360949
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Namemethyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(N(C)c2nc(C)cc(C)n2)cc1)NC#N
InChIInChI=1S/C16H18N6S/c1-11-9-12(2)20-15(19-11)22(3)14-7-5-13(6-8-14)21-16(23-4)18-10-17/h5-9H,1-4H3,(H,18,21)
InChIKeyALMSHKAGXQSAPF-UHFFFAOYSA-N
XLogP3.28
TPSA77.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate (CID 169360949) is methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate is CS/C(=N\c1ccc(N(C)c2nc(C)cc(C)n2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate?
The InChIKey is ALMSHKAGXQSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-11-9-12(2)20-15(19-11)22(3)14-7-5-13(6-8-14)21-16(23-4)18-10-17/h5-9H,1-4H3,(H,18,21).
What are the key properties of methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate has a molecular weight of 326.43 g/mol, XLogP of 3.28, 3 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-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate is sourced from PubChem (CID 169360949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).