[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane

C20H28N4S2 — CID 90691481

IUPAC[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
SMILESCC.CC.[H]/N=C(\N)SCc1cccc2c1=c1c(CS/C(N)=N/[H])cccc1=2
InChIInChI=1S/C16H16N4S2.2C2H6/c17-15(18)21-7-9-3-1-5-11-12-6-2-4-10(8-22-16(19)20)14(12)13(9)11;2*1-2/h1-6H,7-8H2,(H3,17,18)(H3,19,20);2*1-2H3
InChIKeyKZICDPIFPLZYNB-UHFFFAOYSA-N
MW388.61 g/mol
LogP4.88
Rot. Bonds4

About [8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane

[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane (PubChem CID 90691481) has the molecular formula C20H28N4S2 and a molecular weight of 388.61 g/mol. Its IUPAC name is [8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane.

Molecular Properties

Compound Name[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
PubChem CID90691481
Molecular FormulaC20H28N4S2
Molecular Weight388.61 g/mol
Exact Mass388.18
IUPAC Name[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
SMILESCC.CC.[H]/N=C(\N)SCc1cccc2c1=c1c(CS/C(N)=N/[H])cccc1=2
InChIInChI=1S/C16H16N4S2.2C2H6/c17-15(18)21-7-9-3-1-5-11-12-6-2-4-10(8-22-16(19)20)14(12)13(9)11;2*1-2/h1-6H,7-8H2,(H3,17,18)(H3,19,20);2*1-2H3
InChIKeyKZICDPIFPLZYNB-UHFFFAOYSA-N
XLogP4.88
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl)methyl carbamimidothioate
CID 8830113
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
CID 25069583
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate
CID 10038677
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
benzyl carbamimidothioate;hydron;iodide
CID 174804173
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
CID 67545365
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
(3-pent-2-ynylphenyl)methyl carbamimidothioate
CID 91399687

Frequently Asked Questions

What is the IUPAC name of [8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane?
The IUPAC name of [8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane (CID 90691481) is [8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane.
What is the SMILES notation for [8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane?
The canonical SMILES for [8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane is CC.CC.[H]/N=C(\N)SCc1cccc2c1=c1c(CS/C(N)=N/[H])cccc1=2.
What is the InChIKey of [8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane?
The InChIKey is KZICDPIFPLZYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S2.2C2H6/c17-15(18)21-7-9-3-1-5-11-12-6-2-4-10(8-22-16(19)20)14(12)13(9)11;2*1-2/h1-6H,7-8H2,(H3,17,18)(H3,19,20);2*1-2H3.
What are the key properties of [8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane?
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane has a molecular weight of 388.61 g/mol, XLogP of 4.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane is sourced from PubChem (CID 90691481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).