2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium

C14H21N4OS+ — CID 169364136

IUPAC2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium
SMILESCS/C(=N\c1ccc(OCC[N+](C)(C)C)cc1)NC#N
InChIInChI=1S/C14H21N4OS/c1-18(2,3)9-10-19-13-7-5-12(6-8-13)17-14(20-4)16-11-15/h5-8H,9-10H2,1-4H3,(H,16,17)/q+1
InChIKeyPMLOOQRKVVZDTN-UHFFFAOYSA-N
MW293.42 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium

2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium (PubChem CID 169364136) has the molecular formula C14H21N4OS+ and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium
PubChem CID169364136
Molecular FormulaC14H21N4OS+
Molecular Weight293.42 g/mol
Exact Mass293.14
IUPAC Name2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium
SMILESCS/C(=N\c1ccc(OCC[N+](C)(C)C)cc1)NC#N
InChIInChI=1S/C14H21N4OS/c1-18(2,3)9-10-19-13-7-5-12(6-8-13)17-14(20-4)16-11-15/h5-8H,9-10H2,1-4H3,(H,16,17)/q+1
InChIKeyPMLOOQRKVVZDTN-UHFFFAOYSA-N
XLogP2.19
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 52.19
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate
CID 169363297
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
CID 169364117
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium
CID 168605345
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium
CID 169369058
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361139
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'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate
CID 169364799
3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169360871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium (CID 169364136) is 2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium is CS/C(=N\c1ccc(OCC[N+](C)(C)C)cc1)NC#N.
What is the InChIKey of 2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium?
The InChIKey is PMLOOQRKVVZDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N4OS/c1-18(2,3)9-10-19-13-7-5-12(6-8-13)17-14(20-4)16-11-15/h5-8H,9-10H2,1-4H3,(H,16,17)/q+1.
What are the key properties of 2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium?
2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium has a molecular weight of 293.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium is sourced from PubChem (CID 169364136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).