prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate

C9H11N3S2 — CID 172938912

IUPACprop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate
SMILESC=CCS/C(N)=N\N=Cc1ccsc1
InChIInChI=1S/C9H11N3S2/c1-2-4-14-9(10)12-11-6-8-3-5-13-7-8/h2-3,5-7H,1,4H2,(H2,10,12)
InChIKeyNUOKZNPHEBPIGE-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.32
Rot. Bonds4

About prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate

prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate (PubChem CID 172938912) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate
PubChem CID172938912
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Nameprop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate
SMILESC=CCS/C(N)=N\N=Cc1ccsc1
InChIInChI=1S/C9H11N3S2/c1-2-4-14-9(10)12-11-6-8-3-5-13-7-8/h2-3,5-7H,1,4H2,(H2,10,12)
InChIKeyNUOKZNPHEBPIGE-UHFFFAOYSA-N
XLogP2.32
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate?
The IUPAC name of prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate (CID 172938912) is prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate.
What is the SMILES notation for prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate?
The canonical SMILES for prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate is C=CCS/C(N)=N\N=Cc1ccsc1.
What is the InChIKey of prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate?
The InChIKey is NUOKZNPHEBPIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-2-4-14-9(10)12-11-6-8-3-5-13-7-8/h2-3,5-7H,1,4H2,(H2,10,12).
What are the key properties of prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate?
prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate has a molecular weight of 225.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N'-(thiophen-3-ylmethylideneamino)carbamimidothioate is sourced from PubChem (CID 172938912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).