3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide

C20H23N3O2S — CID 87641707

IUPAC3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide
SMILESCOc1ccc(Cn2cc(CN(C)C)c3ccc(C(=S)NO)cc32)cc1
InChIInChI=1S/C20H23N3O2S/c1-22(2)12-16-13-23(11-14-4-7-17(25-3)8-5-14)19-10-15(20(26)21-24)6-9-18(16)19/h4-10,13,24H,11-12H2,1-3H3,(H,21,26)
InChIKeyQRRAYVRZFDBAIU-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.41
Rot. Bonds6

About 3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide

3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide (PubChem CID 87641707) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide
PubChem CID87641707
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide
SMILESCOc1ccc(Cn2cc(CN(C)C)c3ccc(C(=S)NO)cc32)cc1
InChIInChI=1S/C20H23N3O2S/c1-22(2)12-16-13-23(11-14-4-7-17(25-3)8-5-14)19-10-15(20(26)21-24)6-9-18(16)19/h4-10,13,24H,11-12H2,1-3H3,(H,21,26)
InChIKeyQRRAYVRZFDBAIU-UHFFFAOYSA-N
XLogP3.41
TPSA49.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide (CID 87641707) is 3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide is COc1ccc(Cn2cc(CN(C)C)c3ccc(C(=S)NO)cc32)cc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide?
The InChIKey is QRRAYVRZFDBAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-22(2)12-16-13-23(11-14-4-7-17(25-3)8-5-14)19-10-15(20(26)21-24)6-9-18(16)19/h4-10,13,24H,11-12H2,1-3H3,(H,21,26).
What are the key properties of 3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide?
3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide has a molecular weight of 369.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carbothioamide is sourced from PubChem (CID 87641707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).