[4-amino-3-[amino(methyl)amino]phenyl] thiocyanate

C8H10N4S — CID 134356377

IUPAC[4-amino-3-[amino(methyl)amino]phenyl] thiocyanate
SMILESCN(N)c1cc(SC#N)ccc1N
InChIInChI=1S/C8H10N4S/c1-12(11)8-4-6(13-5-9)2-3-7(8)10/h2-4H,10-11H2,1H3
InChIKeyBKWJCKYUQIZUQT-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.15
Rot. Bonds2

About [4-amino-3-[amino(methyl)amino]phenyl] thiocyanate

[4-amino-3-[amino(methyl)amino]phenyl] thiocyanate (PubChem CID 134356377) has the molecular formula C8H10N4S and a molecular weight of 194.26 g/mol. Its IUPAC name is [4-amino-3-[amino(methyl)amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-amino-3-[amino(methyl)amino]phenyl] thiocyanate
PubChem CID134356377
Molecular FormulaC8H10N4S
Molecular Weight194.26 g/mol
Exact Mass194.06
IUPAC Name[4-amino-3-[amino(methyl)amino]phenyl] thiocyanate
SMILESCN(N)c1cc(SC#N)ccc1N
InChIInChI=1S/C8H10N4S/c1-12(11)8-4-6(13-5-9)2-3-7(8)10/h2-4H,10-11H2,1H3
InChIKeyBKWJCKYUQIZUQT-UHFFFAOYSA-N
XLogP1.15
TPSA79.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino(methyl)amino]-4-methylaniline
CID 130196475
[4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate
CID 143526935
(6-thiocyanatonaphthalen-2-yl) thiocyanate
CID 121009269
sodium;(4-aminophenyl) thiocyanate;hydride
CID 173290931
[4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate
CID 171862398
[4-[(dimethylamino)methyl]phenyl] thiocyanate
CID 144735689
(4-chloro-3-methylphenyl) thiocyanate
CID 117033952
2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile
CID 622823
ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate
CID 171866464
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
[4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate
CID 171892374

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[amino(methyl)amino]phenyl] thiocyanate?
The IUPAC name of [4-amino-3-[amino(methyl)amino]phenyl] thiocyanate (CID 134356377) is [4-amino-3-[amino(methyl)amino]phenyl] thiocyanate.
What is the SMILES notation for [4-amino-3-[amino(methyl)amino]phenyl] thiocyanate?
The canonical SMILES for [4-amino-3-[amino(methyl)amino]phenyl] thiocyanate is CN(N)c1cc(SC#N)ccc1N.
What is the InChIKey of [4-amino-3-[amino(methyl)amino]phenyl] thiocyanate?
The InChIKey is BKWJCKYUQIZUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S/c1-12(11)8-4-6(13-5-9)2-3-7(8)10/h2-4H,10-11H2,1H3.
What are the key properties of [4-amino-3-[amino(methyl)amino]phenyl] thiocyanate?
[4-amino-3-[amino(methyl)amino]phenyl] thiocyanate has a molecular weight of 194.26 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[amino(methyl)amino]phenyl] thiocyanate is sourced from PubChem (CID 134356377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).