3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol

C9H10N6S — CID 167276914

IUPAC3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol
SMILESNc1nc(N)nc(Nc2cccc(S)c2)n1
InChIInChI=1S/C9H10N6S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(16)4-5/h1-4,16H,(H5,10,11,12,13,14,15)
InChIKeyKIRMMUZFEOUMCO-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.07
Rot. Bonds2

About 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol

3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol (PubChem CID 167276914) has the molecular formula C9H10N6S and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol.

Molecular Properties

Compound Name3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol
PubChem CID167276914
Molecular FormulaC9H10N6S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol
SMILESNc1nc(N)nc(Nc2cccc(S)c2)n1
InChIInChI=1S/C9H10N6S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(16)4-5/h1-4,16H,(H5,10,11,12,13,14,15)
InChIKeyKIRMMUZFEOUMCO-UHFFFAOYSA-N
XLogP1.07
TPSA102.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-N-phenyl-1,3,5-triazine-2,4,6-triamine;phosphoric acid
CID 162156897
6-methoxy-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80754961
6-chloro-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 80762521
2-N-(3-chlorophenyl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
CID 4688948
6-chloro-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80762662
3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenol
CID 90254949
2-N,2-N-dimethyl-4-N-(3-methylsulfanylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 80768872
2-N,2-N-diethyl-4-N-(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 80755464
2-N-(3-chlorophenyl)-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80761343
2-N-(3-bromophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80736600
3-[(4-amino-1,3,5-triazin-2-yl)amino]phenol
CID 4125292
2-N-(4-fluoro-3-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 91334398

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol?
The IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol (CID 167276914) is 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol.
What is the SMILES notation for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol?
The canonical SMILES for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol is Nc1nc(N)nc(Nc2cccc(S)c2)n1.
What is the InChIKey of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol?
The InChIKey is KIRMMUZFEOUMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(16)4-5/h1-4,16H,(H5,10,11,12,13,14,15).
What are the key properties of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol?
3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol has a molecular weight of 234.29 g/mol, XLogP of 1.07, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol is sourced from PubChem (CID 167276914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).