2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate

C16H26N4S2 — CID 54466621

IUPAC2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate
SMILESC=CC/N=C(/NCC=C)SCCS/C(=N/CC=C)NCC=C
InChIInChI=1S/C16H26N4S2/c1-5-9-17-15(18-10-6-2)21-13-14-22-16(19-11-7-3)20-12-8-4/h5-8H,1-4,9-14H2,(H,17,18)(H,19,20)
InChIKeyXFIITSOLZBOPDD-UHFFFAOYSA-N
MW338.55 g/mol
LogP3.09
Rot. Bonds11

About 2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate

2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate (PubChem CID 54466621) has the molecular formula C16H26N4S2 and a molecular weight of 338.55 g/mol. Its IUPAC name is 2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate.

Molecular Properties

Compound Name2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate
PubChem CID54466621
Molecular FormulaC16H26N4S2
Molecular Weight338.55 g/mol
Exact Mass338.16
IUPAC Name2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate
SMILESC=CC/N=C(/NCC=C)SCCS/C(=N/CC=C)NCC=C
InChIInChI=1S/C16H26N4S2/c1-5-9-17-15(18-10-6-2)21-13-14-22-16(19-11-7-3)20-12-8-4/h5-8H,1-4,9-14H2,(H,17,18)(H,19,20)
InChIKeyXFIITSOLZBOPDD-UHFFFAOYSA-N
XLogP3.09
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate?
The IUPAC name of 2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate (CID 54466621) is 2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate.
What is the SMILES notation for 2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate?
The canonical SMILES for 2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate is C=CC/N=C(/NCC=C)SCCS/C(=N/CC=C)NCC=C.
What is the InChIKey of 2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate?
The InChIKey is XFIITSOLZBOPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S2/c1-5-9-17-15(18-10-6-2)21-13-14-22-16(19-11-7-3)20-12-8-4/h5-8H,1-4,9-14H2,(H,17,18)(H,19,20).
What are the key properties of 2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate?
2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate has a molecular weight of 338.55 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate is sourced from PubChem (CID 54466621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).