3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid

C17H20N2O4S2 — CID 58033414

IUPAC3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid
SMILESCCCCNc1cc(C(=O)S)cc(NS(=O)O)c1Oc1ccccc1
InChIInChI=1S/C17H20N2O4S2/c1-2-3-9-18-14-10-12(17(20)24)11-15(19-25(21)22)16(14)23-13-7-5-4-6-8-13/h4-8,10-11,18-19H,2-3,9H2,1H3,(H,20,24)(H,21,22)
InChIKeyNOJSVQJCZAGWBE-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.31
Rot. Bonds9

About 3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid

3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid (PubChem CID 58033414) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid.

Molecular Properties

Compound Name3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid
PubChem CID58033414
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid
SMILESCCCCNc1cc(C(=O)S)cc(NS(=O)O)c1Oc1ccccc1
InChIInChI=1S/C17H20N2O4S2/c1-2-3-9-18-14-10-12(17(20)24)11-15(19-25(21)22)16(14)23-13-7-5-4-6-8-13/h4-8,10-11,18-19H,2-3,9H2,1H3,(H,20,24)(H,21,22)
InChIKeyNOJSVQJCZAGWBE-UHFFFAOYSA-N
XLogP4.31
TPSA87.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene
CID 58033476
CID 164702891
CID 164702891
3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid
CID 87450152
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
CID 131864336
CID 131864336
3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033467
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
CID 171513009
3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid
CID 91370976
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid
CID 129252591

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid?
The IUPAC name of 3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid (CID 58033414) is 3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid.
What is the SMILES notation for 3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid?
The canonical SMILES for 3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid is CCCCNc1cc(C(=O)S)cc(NS(=O)O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid?
The InChIKey is NOJSVQJCZAGWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-2-3-9-18-14-10-12(17(20)24)11-15(19-25(21)22)16(14)23-13-7-5-4-6-8-13/h4-8,10-11,18-19H,2-3,9H2,1H3,(H,20,24)(H,21,22).
What are the key properties of 3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid?
3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid has a molecular weight of 380.49 g/mol, XLogP of 4.31, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-phenoxy-5-(sulfinoamino)benzenecarbothioic S-acid is sourced from PubChem (CID 58033414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).