3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide

C25H24N4O3S2 — CID 178117192

IUPAC3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide
SMILESNC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNc4sccc4[N+](=O)[O-])ccc23)c1
InChIInChI=1S/C25H24N4O3S2/c26-24(33)18-3-1-2-17(13-18)21-15-28(19-6-9-32-10-7-19)23-12-16(4-5-20(21)23)14-27-25-22(29(30)31)8-11-34-25/h1-5,8,11-13,15,19,27H,6-7,9-10,14H2,(H2,26,33)
InChIKeyFQVIUDFPMLEMIX-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.88
Rot. Bonds7

About 3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide

3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide (PubChem CID 178117192) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide
PubChem CID178117192
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Name3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide
SMILESNC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNc4sccc4[N+](=O)[O-])ccc23)c1
InChIInChI=1S/C25H24N4O3S2/c26-24(33)18-3-1-2-17(13-18)21-15-28(19-6-9-32-10-7-19)23-12-16(4-5-20(21)23)14-27-25-22(29(30)31)8-11-34-25/h1-5,8,11-13,15,19,27H,6-7,9-10,14H2,(H2,26,33)
InChIKeyFQVIUDFPMLEMIX-UHFFFAOYSA-N
XLogP5.88
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide?
The IUPAC name of 3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide (CID 178117192) is 3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide.
What is the SMILES notation for 3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide?
The canonical SMILES for 3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide is NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNc4sccc4[N+](=O)[O-])ccc23)c1.
What is the InChIKey of 3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide?
The InChIKey is FQVIUDFPMLEMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c26-24(33)18-3-1-2-17(13-18)21-15-28(19-6-9-32-10-7-19)23-12-16(4-5-20(21)23)14-27-25-22(29(30)31)8-11-34-25/h1-5,8,11-13,15,19,27H,6-7,9-10,14H2,(H2,26,33).
What are the key properties of 3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide?
3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide has a molecular weight of 492.63 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 178117192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).