3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide

C17H17N3OS — CID 87640775

IUPAC3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide
SMILESCn1cc(Cc2ccc(N)cc2)c2cc(C(=S)NO)ccc21
InChIInChI=1S/C17H17N3OS/c1-20-10-13(8-11-2-5-14(18)6-3-11)15-9-12(17(22)19-21)4-7-16(15)20/h2-7,9-10,21H,8,18H2,1H3,(H,19,22)
InChIKeySZYYSYRATOFPIE-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.01
Rot. Bonds3

About 3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide

3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide (PubChem CID 87640775) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide
PubChem CID87640775
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide
SMILESCn1cc(Cc2ccc(N)cc2)c2cc(C(=S)NO)ccc21
InChIInChI=1S/C17H17N3OS/c1-20-10-13(8-11-2-5-14(18)6-3-11)15-9-12(17(22)19-21)4-7-16(15)20/h2-7,9-10,21H,8,18H2,1H3,(H,19,22)
InChIKeySZYYSYRATOFPIE-UHFFFAOYSA-N
XLogP3.01
TPSA63.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide?
The IUPAC name of 3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide (CID 87640775) is 3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide is Cn1cc(Cc2ccc(N)cc2)c2cc(C(=S)NO)ccc21.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide?
The InChIKey is SZYYSYRATOFPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-20-10-13(8-11-2-5-14(18)6-3-11)15-9-12(17(22)19-21)4-7-16(15)20/h2-7,9-10,21H,8,18H2,1H3,(H,19,22).
What are the key properties of 3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide?
3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide has a molecular weight of 311.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-N-hydroxy-1-methylindole-5-carbothioamide is sourced from PubChem (CID 87640775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).