1-[(4-bromophenyl)methyl]indole-6-carbothioamide

C16H13BrN2S — CID 107917511

IUPAC1-[(4-bromophenyl)methyl]indole-6-carbothioamide
SMILESNC(=S)c1ccc2ccn(Cc3ccc(Br)cc3)c2c1
InChIInChI=1S/C16H13BrN2S/c17-14-5-1-11(2-6-14)10-19-8-7-12-3-4-13(16(18)20)9-15(12)19/h1-9H,10H2,(H2,18,20)
InChIKeyZTZGKXMPACEHDZ-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.09
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]indole-6-carbothioamide

1-[(4-bromophenyl)methyl]indole-6-carbothioamide (PubChem CID 107917511) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]indole-6-carbothioamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]indole-6-carbothioamide
PubChem CID107917511
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name1-[(4-bromophenyl)methyl]indole-6-carbothioamide
SMILESNC(=S)c1ccc2ccn(Cc3ccc(Br)cc3)c2c1
InChIInChI=1S/C16H13BrN2S/c17-14-5-1-11(2-6-14)10-19-8-7-12-3-4-13(16(18)20)9-15(12)19/h1-9H,10H2,(H2,18,20)
InChIKeyZTZGKXMPACEHDZ-UHFFFAOYSA-N
XLogP4.09
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide
CID 107917320
1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide
CID 107917465
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-[[4-(hydroxycarbamoyl)phenyl]methyl]indole-6-carboxamide
CID 146035570
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
CID 107920577
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
N'-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carboximidamide
CID 162366396
4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218
1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide
CID 114654124

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]indole-6-carbothioamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]indole-6-carbothioamide (CID 107917511) is 1-[(4-bromophenyl)methyl]indole-6-carbothioamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]indole-6-carbothioamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]indole-6-carbothioamide is NC(=S)c1ccc2ccn(Cc3ccc(Br)cc3)c2c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]indole-6-carbothioamide?
The InChIKey is ZTZGKXMPACEHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c17-14-5-1-11(2-6-14)10-19-8-7-12-3-4-13(16(18)20)9-15(12)19/h1-9H,10H2,(H2,18,20).
What are the key properties of 1-[(4-bromophenyl)methyl]indole-6-carbothioamide?
1-[(4-bromophenyl)methyl]indole-6-carbothioamide has a molecular weight of 345.27 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]indole-6-carbothioamide is sourced from PubChem (CID 107917511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).