1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide

C16H14N2OS — CID 107917465

IUPAC1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide
SMILESNC(=S)c1ccc2ccn(Cc3cccc(O)c3)c2c1
InChIInChI=1S/C16H14N2OS/c17-16(20)13-5-4-12-6-7-18(15(12)9-13)10-11-2-1-3-14(19)8-11/h1-9,19H,10H2,(H2,17,20)
InChIKeyIDEIOWZFBOOLFL-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.03
Rot. Bonds3

About 1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide

1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide (PubChem CID 107917465) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide.

Molecular Properties

Compound Name1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide
PubChem CID107917465
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide
SMILESNC(=S)c1ccc2ccn(Cc3cccc(O)c3)c2c1
InChIInChI=1S/C16H14N2OS/c17-16(20)13-5-4-12-6-7-18(15(12)9-13)10-11-2-1-3-14(19)8-11/h1-9,19H,10H2,(H2,17,20)
InChIKeyIDEIOWZFBOOLFL-UHFFFAOYSA-N
XLogP3.03
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide
CID 107917320
1-[(4-bromophenyl)methyl]indole-6-carbothioamide
CID 107917511
1-[(2-chlorophenyl)methyl]indole-6-carbothioamide
CID 107917358
2-(6-carbamothioylindol-1-yl)acetamide
CID 107917375
3-(6-carbamothioylindol-1-yl)propanamide
CID 107917374
N-hydroxy-1-[(3-sulfanylphenyl)methyl]indole-6-carboxamide
CID 90934184
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
CID 107920577
[3-[[6-(aminomethyl)indol-1-yl]methyl]phenyl]methyl carbamate
CID 175555612
1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide
CID 107920643
1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide
CID 107920707
1-benzylindol-6-amine
CID 69325204

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide?
The IUPAC name of 1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide (CID 107917465) is 1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide.
What is the SMILES notation for 1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide?
The canonical SMILES for 1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide is NC(=S)c1ccc2ccn(Cc3cccc(O)c3)c2c1.
What is the InChIKey of 1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide?
The InChIKey is IDEIOWZFBOOLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c17-16(20)13-5-4-12-6-7-18(15(12)9-13)10-11-2-1-3-14(19)8-11/h1-9,19H,10H2,(H2,17,20).
What are the key properties of 1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide?
1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide has a molecular weight of 282.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide is sourced from PubChem (CID 107917465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).