1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene

C18H22N2O3S2 — CID 58033476

IUPAC1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene
SMILESCCCCNc1cc(C(C)=S)cc(NS(=O)O)c1Oc1ccccc1
InChIInChI=1S/C18H22N2O3S2/c1-3-4-10-19-16-11-14(13(2)24)12-17(20-25(21)22)18(16)23-15-8-6-5-7-9-15/h5-9,11-12,19-20H,3-4,10H2,1-2H3,(H,21,22)
InChIKeyZZNDEFYAJXKBLR-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.98
Rot. Bonds9

About 1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene

1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene (PubChem CID 58033476) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene.

Molecular Properties

Compound Name1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene
PubChem CID58033476
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene
SMILESCCCCNc1cc(C(C)=S)cc(NS(=O)O)c1Oc1ccccc1
InChIInChI=1S/C18H22N2O3S2/c1-3-4-10-19-16-11-14(13(2)24)12-17(20-25(21)22)18(16)23-15-8-6-5-7-9-15/h5-9,11-12,19-20H,3-4,10H2,1-2H3,(H,21,22)
InChIKeyZZNDEFYAJXKBLR-UHFFFAOYSA-N
XLogP4.98
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene?
The IUPAC name of 1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene (CID 58033476) is 1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene.
What is the SMILES notation for 1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene?
The canonical SMILES for 1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene is CCCCNc1cc(C(C)=S)cc(NS(=O)O)c1Oc1ccccc1.
What is the InChIKey of 1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene?
The InChIKey is ZZNDEFYAJXKBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-3-4-10-19-16-11-14(13(2)24)12-17(20-25(21)22)18(16)23-15-8-6-5-7-9-15/h5-9,11-12,19-20H,3-4,10H2,1-2H3,(H,21,22).
What are the key properties of 1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene?
1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene has a molecular weight of 378.52 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene is sourced from PubChem (CID 58033476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).