5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid

C14H13N5O5S2 — CID 3627608

IUPAC5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid
SMILESCC(=NNC(=S)Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O)c1ccccn1
InChIInChI=1S/C14H13N5O5S2/c1-9(11-4-2-3-7-15-11)17-18-14(25)16-12-6-5-10(19(20)21)8-13(12)26(22,23)24/h2-8H,1H3,(H2,16,18,25)(H,22,23,24)
InChIKeyNQXJJTJTMSOYHA-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.95
Rot. Bonds5

About 5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid

5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid (PubChem CID 3627608) has the molecular formula C14H13N5O5S2 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid.

Molecular Properties

Compound Name5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid
PubChem CID3627608
Molecular FormulaC14H13N5O5S2
Molecular Weight395.42 g/mol
Exact Mass395.04
IUPAC Name5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid
SMILESCC(=NNC(=S)Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O)c1ccccn1
InChIInChI=1S/C14H13N5O5S2/c1-9(11-4-2-3-7-15-11)17-18-14(25)16-12-6-5-10(19(20)21)8-13(12)26(22,23)24/h2-8H,1H3,(H2,16,18,25)(H,22,23,24)
InChIKeyNQXJJTJTMSOYHA-UHFFFAOYSA-N
XLogP1.95
TPSA146.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-5-nitro-2-[2-(1-pyridin-2-ylethylidene)hydrazinyl]benzenesulfonamide
CID 4050583
3,5-dinitro-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 40532157
1-[(Z)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea
CID 5464849
3-nitro-N-(1-pyridin-2-ylethylideneamino)benzamide
CID 872063
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
CID 5367269
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-2-carboxamide
CID 5334715
1-(furan-2-yl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
CID 175785204
1-(2-hydroxy-4-nitrophenyl)-3-pyridin-2-ylthiourea
CID 141486906
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid?
The IUPAC name of 5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid (CID 3627608) is 5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid.
What is the SMILES notation for 5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid?
The canonical SMILES for 5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid is CC(=NNC(=S)Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O)c1ccccn1.
What is the InChIKey of 5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid?
The InChIKey is NQXJJTJTMSOYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O5S2/c1-9(11-4-2-3-7-15-11)17-18-14(25)16-12-6-5-10(19(20)21)8-13(12)26(22,23)24/h2-8H,1H3,(H2,16,18,25)(H,22,23,24).
What are the key properties of 5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid?
5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid has a molecular weight of 395.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]benzenesulfonic acid is sourced from PubChem (CID 3627608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).