2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol

C8H14ClN5S — CID 21434513

IUPAC2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol
SMILESCC(C)Nc1nc(Cl)nc(NCCS)n1
InChIInChI=1S/C8H14ClN5S/c1-5(2)11-8-13-6(9)12-7(14-8)10-3-4-15/h5,15H,3-4H2,1-2H3,(H2,10,11,12,13,14)
InChIKeyWMNBXFJIJRRDOR-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.69
Rot. Bonds5

About 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol

2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol (PubChem CID 21434513) has the molecular formula C8H14ClN5S and a molecular weight of 247.75 g/mol. Its IUPAC name is 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol
PubChem CID21434513
Molecular FormulaC8H14ClN5S
Molecular Weight247.75 g/mol
Exact Mass247.07
IUPAC Name2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol
SMILESCC(C)Nc1nc(Cl)nc(NCCS)n1
InChIInChI=1S/C8H14ClN5S/c1-5(2)11-8-13-6(9)12-7(14-8)10-3-4-15/h5,15H,3-4H2,1-2H3,(H2,10,11,12,13,14)
InChIKeyWMNBXFJIJRRDOR-UHFFFAOYSA-N
XLogP1.69
TPSA62.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol with MolForge

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Related Compounds

6-chloro-4-N-(2-methylpropyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 12539649
6-chloro-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 154289566
2-N-butan-2-yl-6-chloro-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80766369
3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile
CID 117059335
6-chloro-2-N-pentan-2-yl-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80769646
4-chloro-6-methyl-N-propan-2-yl-1,3,5-triazin-2-amine
CID 110190836
2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile
CID 117059331
6-chloro-2-N-(4-methylpentan-2-yl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80782797
6-chloro-2-N-(3-methylpentan-2-yl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80803496
6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 56654219
6-chloro-2-N-[1-(3-chlorophenyl)ethyl]-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80784415
6-chloro-2-N-(1-methoxypropan-2-yl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 21161219

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol?
The IUPAC name of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol (CID 21434513) is 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol?
The canonical SMILES for 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol is CC(C)Nc1nc(Cl)nc(NCCS)n1.
What is the InChIKey of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol?
The InChIKey is WMNBXFJIJRRDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN5S/c1-5(2)11-8-13-6(9)12-7(14-8)10-3-4-15/h5,15H,3-4H2,1-2H3,(H2,10,11,12,13,14).
What are the key properties of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol?
2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol has a molecular weight of 247.75 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol is sourced from PubChem (CID 21434513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).