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

C7H9N5OS — CID 88837011

IUPACS-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate
SMILESC=CCN(SC(N)=O)c1ncncn1
InChIInChI=1S/C7H9N5OS/c1-2-3-12(14-6(8)13)7-10-4-9-5-11-7/h2,4-5H,1,3H2,(H2,8,13)
InChIKeyMOMKYYQZMTVVIK-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.59
Rot. Bonds4

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

S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate (PubChem CID 88837011) has the molecular formula C7H9N5OS and a molecular weight of 211.25 g/mol. Its IUPAC name is S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate.

Molecular Properties

Compound NameS-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate
PubChem CID88837011
Molecular FormulaC7H9N5OS
Molecular Weight211.25 g/mol
Exact Mass211.05
IUPAC NameS-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate
SMILESC=CCN(SC(N)=O)c1ncncn1
InChIInChI=1S/C7H9N5OS/c1-2-3-12(14-6(8)13)7-10-4-9-5-11-7/h2,4-5H,1,3H2,(H2,8,13)
InChIKeyMOMKYYQZMTVVIK-UHFFFAOYSA-N
XLogP0.59
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-allyl-N-sym-triazinylurea
CID 129798993
N-methylsulfanyl-N-prop-2-enyl-1,3,5-triazin-2-amine
CID 88680962
N-prop-2-enylthiohydroxylamine;1,3,5-triazine
CID 88831918
N-prop-2-enyl-N-(1,3,5-triazin-2-yl)thiohydroxylamine
CID 88833490
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 S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate?
The IUPAC name of S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate (CID 88837011) is S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate.
What is the SMILES notation for S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate?
The canonical SMILES for S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate is C=CCN(SC(N)=O)c1ncncn1.
What is the InChIKey of S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate?
The InChIKey is MOMKYYQZMTVVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5OS/c1-2-3-12(14-6(8)13)7-10-4-9-5-11-7/h2,4-5H,1,3H2,(H2,8,13).
What are the key properties of S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate?
S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate has a molecular weight of 211.25 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[prop-2-enyl(1,3,5-triazin-2-yl)amino] carbamothioate is sourced from PubChem (CID 88837011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).