[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate

C16H16FN5O2S3 — CID 24938285

IUPAC[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1Sc1ccc([N+](=O)[O-])cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H16FN5O2S3/c17-11-1-3-13(9(5-11)7-25-15(18)19)27-14-4-2-12(22(23)24)6-10(14)8-26-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
InChIKeyKPKVFORNVZIISV-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.14
Rot. Bonds7

About [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate

[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate (PubChem CID 24938285) has the molecular formula C16H16FN5O2S3 and a molecular weight of 425.54 g/mol. Its IUPAC name is [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate
PubChem CID24938285
Molecular FormulaC16H16FN5O2S3
Molecular Weight425.54 g/mol
Exact Mass425.05
IUPAC Name[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1Sc1ccc([N+](=O)[O-])cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H16FN5O2S3/c17-11-1-3-13(9(5-11)7-25-15(18)19)27-14-4-2-12(22(23)24)6-10(14)8-26-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
InChIKeyKPKVFORNVZIISV-UHFFFAOYSA-N
XLogP4.14
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(Carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
CID 62706183
[2-[4-Amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide
CID 62706347
[2-[2-(Carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide
CID 62706510
4-[4-Nitro-2-(trifluoromethyl)phenyl]sulfanylaniline
CID 118723253
1-(Benzylsulfanyl)-2-fluoro-4-nitrobenzene
CID 97109534
1-(Benzylsulfanyl)-4-nitro-2-(trifluoromethyl)benzene
CID 12327054
1-Fluoro-3-(4-nitrophenylsulfanyl)methyl-benzene
CID 22137895
[2-[2-(Carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate
CID 25069581
[2-[4-Amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
CID 25069583
5-Fluoro-2-((3-nitrobenzyl)thio)aniline
CID 43304416
1,2-Difluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 53516894
(4-Fluoro-3-nitrophenyl)methyl carbamimidothioate
CID 57768785

Frequently Asked Questions

What is the IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate?
The IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate (CID 24938285) is [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate.
What is the SMILES notation for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate?
The canonical SMILES for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(F)ccc1Sc1ccc([N+](=O)[O-])cc1CS/C(N)=N/[H].
What is the InChIKey of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate?
The InChIKey is KPKVFORNVZIISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S3/c17-11-1-3-13(9(5-11)7-25-15(18)19)27-14-4-2-12(22(23)24)6-10(14)8-26-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21).
What are the key properties of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate?
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate has a molecular weight of 425.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate is sourced from PubChem (CID 24938285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).