[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate

C16H16FN5O2S3 — CID 25069581

IUPAC[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1Sc1c(CS/C(N)=N/[H])cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN5O2S3/c17-11-4-5-13(10(6-11)8-26-16(20)21)27-14-9(7-25-15(18)19)2-1-3-12(14)22(23)24/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
InChIKeyCVMSUYIJINTNIC-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.14
Rot. Bonds7

About [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate

[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate (PubChem CID 25069581) has the molecular formula C16H16FN5O2S3 and a molecular weight of 425.54 g/mol. Its IUPAC name is [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate
PubChem CID25069581
Molecular FormulaC16H16FN5O2S3
Molecular Weight425.54 g/mol
Exact Mass425.05
IUPAC Name[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1Sc1c(CS/C(N)=N/[H])cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN5O2S3/c17-11-4-5-13(10(6-11)8-26-16(20)21)27-14-9(7-25-15(18)19)2-1-3-12(14)22(23)24/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
InChIKeyCVMSUYIJINTNIC-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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Frequently Asked Questions

What is the IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate?
The IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate (CID 25069581) is [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate.
What is the SMILES notation for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate?
The canonical SMILES for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(F)ccc1Sc1c(CS/C(N)=N/[H])cccc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate?
The InChIKey is CVMSUYIJINTNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S3/c17-11-4-5-13(10(6-11)8-26-16(20)21)27-14-9(7-25-15(18)19)2-1-3-12(14)22(23)24/h1-6H,7-8H2,(H3,18,19)(H3,20,21).
What are the key properties of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate?
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-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-3-nitrophenyl]methyl carbamimidothioate is sourced from PubChem (CID 25069581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).