N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate

C15H16N4O4S3 — CID 130344811

IUPACN-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate
SMILESN=[N+]=NCCCSc1ccc(S(=O)(=O)c2ccc(CNC(=O)[O-])s2)cc1
InChIInChI=1S/C15H16N4O4S3/c16-19-18-8-1-9-24-11-2-5-13(6-3-11)26(22,23)14-7-4-12(25-14)10-17-15(20)21/h2-7,16-17H,1,8-10H2
InChIKeyGPHFHWGTHWNUBU-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.05
Rot. Bonds9

About N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate

N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate (PubChem CID 130344811) has the molecular formula C15H16N4O4S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound NameN-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate
PubChem CID130344811
Molecular FormulaC15H16N4O4S3
Molecular Weight412.52 g/mol
Exact Mass412.03
IUPAC NameN-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate
SMILESN=[N+]=NCCCSc1ccc(S(=O)(=O)c2ccc(CNC(=O)[O-])s2)cc1
InChIInChI=1S/C15H16N4O4S3/c16-19-18-8-1-9-24-11-2-5-13(6-3-11)26(22,23)14-7-4-12(25-14)10-17-15(20)21/h2-7,16-17H,1,8-10H2
InChIKeyGPHFHWGTHWNUBU-UHFFFAOYSA-N
XLogP2.05
TPSA136.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate?
The IUPAC name of N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate (CID 130344811) is N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate.
What is the SMILES notation for N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate?
The canonical SMILES for N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate is N=[N+]=NCCCSc1ccc(S(=O)(=O)c2ccc(CNC(=O)[O-])s2)cc1.
What is the InChIKey of N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate?
The InChIKey is GPHFHWGTHWNUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S3/c16-19-18-8-1-9-24-11-2-5-13(6-3-11)26(22,23)14-7-4-12(25-14)10-17-15(20)21/h2-7,16-17H,1,8-10H2.
What are the key properties of N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate?
N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate has a molecular weight of 412.52 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 130344811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).