methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate

C12H16N4S — CID 169360720

IUPACmethyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1CN(C)C)NC#N
InChIInChI=1S/C12H16N4S/c1-16(2)8-10-6-4-5-7-11(10)15-12(17-3)14-9-13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyRPLWMSPYZBWOQP-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.17
Rot. Bonds3

About methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate

methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate (PubChem CID 169360720) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
PubChem CID169360720
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Namemethyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1CN(C)C)NC#N
InChIInChI=1S/C12H16N4S/c1-16(2)8-10-6-4-5-7-11(10)15-12(17-3)14-9-13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyRPLWMSPYZBWOQP-UHFFFAOYSA-N
XLogP2.17
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
CID 169364221
methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
CID 169363023
methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate
CID 169362064
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
2-[2-[(dimethylamino)methyl]phenyl]-1,1,3,3-tetramethylguanidine;iodocopper
CID 155798209
methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
CID 169363665
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate
CID 169362991
methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169360804
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate
CID 18770699
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate (CID 169360720) is methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate is CS/C(=N\c1ccccc1CN(C)C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate?
The InChIKey is RPLWMSPYZBWOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-16(2)8-10-6-4-5-7-11(10)15-12(17-3)14-9-13/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate has a molecular weight of 248.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate is sourced from PubChem (CID 169360720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).