1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol

C6H8N4S — CID 88833487

IUPAC1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol
SMILESC=CC(S)Nc1ncncn1
InChIInChI=1S/C6H8N4S/c1-2-5(11)10-6-8-3-7-4-9-6/h2-5,11H,1H2,(H,7,8,9,10)
InChIKeyJGXPXOLCPZQEHX-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.73
Rot. Bonds3

About 1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol

1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol (PubChem CID 88833487) has the molecular formula C6H8N4S and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol.

Molecular Properties

Compound Name1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol
PubChem CID88833487
Molecular FormulaC6H8N4S
Molecular Weight168.22 g/mol
Exact Mass168.05
IUPAC Name1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol
SMILESC=CC(S)Nc1ncncn1
InChIInChI=1S/C6H8N4S/c1-2-5(11)10-6-8-3-7-4-9-6/h2-5,11H,1H2,(H,7,8,9,10)
InChIKeyJGXPXOLCPZQEHX-UHFFFAOYSA-N
XLogP0.73
TPSA50.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 10986425
4-fluoro-N-prop-2-enyl-1,3,5-triazin-2-amine
CID 173427726
4-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine
CID 20399199
Allyl-[1,3,5]triazin-2-yl-amine
CID 54016589
2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 54418415
N-prop-2-enyl-4-prop-2-enylsulfanyl-1,3,5-triazin-2-amine
CID 66668601
CID 88680836
CID 88680836
N-prop-2-enylthiohydroxylamine;1,3,5-triazine
CID 88831918
S-[1-(1,3,5-triazin-2-ylamino)prop-2-enyl] carbamothioate
CID 88837009
S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate
CID 173460169

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol?
The IUPAC name of 1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol (CID 88833487) is 1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol.
What is the SMILES notation for 1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol?
The canonical SMILES for 1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol is C=CC(S)Nc1ncncn1.
What is the InChIKey of 1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol?
The InChIKey is JGXPXOLCPZQEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4S/c1-2-5(11)10-6-8-3-7-4-9-6/h2-5,11H,1H2,(H,7,8,9,10).
What are the key properties of 1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol?
1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol has a molecular weight of 168.22 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-triazin-2-ylamino)prop-2-ene-1-thiol is sourced from PubChem (CID 88833487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).