S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate

C7H9N5OS — CID 173460169

IUPACS-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate
SMILESNC(=O)SC=CCNc1ncncn1
InChIInChI=1S/C7H9N5OS/c8-6(13)14-3-1-2-10-7-11-4-9-5-12-7/h1,3-5H,2H2,(H2,8,13)(H,9,10,11,12)
InChIKeyJSJUQKXUQHLEKG-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.61
Rot. Bonds4

About S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate

S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate (PubChem CID 173460169) has the molecular formula C7H9N5OS and a molecular weight of 211.25 g/mol. Its IUPAC name is S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate.

Molecular Properties

Compound NameS-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate
PubChem CID173460169
Molecular FormulaC7H9N5OS
Molecular Weight211.25 g/mol
Exact Mass211.05
IUPAC NameS-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate
SMILESNC(=O)SC=CCNc1ncncn1
InChIInChI=1S/C7H9N5OS/c8-6(13)14-3-1-2-10-7-11-4-9-5-12-7/h1,3-5H,2H2,(H2,8,13)(H,9,10,11,12)
InChIKeyJSJUQKXUQHLEKG-UHFFFAOYSA-N
XLogP0.61
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-4-prop-2-enylsulfanyl-1,3,5-triazin-2-amine
CID 66668601
1-(1,3,5-Triazin-2-ylamino)prop-2-ene-1-thiol
CID 88833487
S-[1-(1,3,5-triazin-2-ylamino)prop-2-enyl] carbamothioate
CID 88837009
S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate
CID 88837011
1-Methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea
CID 141054032

Frequently Asked Questions

What is the IUPAC name of S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate?
The IUPAC name of S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate (CID 173460169) is S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate.
What is the SMILES notation for S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate?
The canonical SMILES for S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate is NC(=O)SC=CCNc1ncncn1.
What is the InChIKey of S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate?
The InChIKey is JSJUQKXUQHLEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5OS/c8-6(13)14-3-1-2-10-7-11-4-9-5-12-7/h1,3-5H,2H2,(H2,8,13)(H,9,10,11,12).
What are the key properties of S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate?
S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate has a molecular weight of 211.25 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(1,3,5-triazin-2-ylamino)prop-1-enyl] carbamothioate is sourced from PubChem (CID 173460169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).