(6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione

C18H16ClNOS — CID 90997343

IUPAC(6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione
SMILESCOc1cc2cc(C)n(C(=S)c3ccc(C)cc3)c2cc1Cl
InChIInChI=1S/C18H16ClNOS/c1-11-4-6-13(7-5-11)18(22)20-12(2)8-14-9-17(21-3)15(19)10-16(14)20/h4-10H,1-3H3
InChIKeyDRTVZLOKOHABEB-UHFFFAOYSA-N
MW329.85 g/mol
LogP5.14
Rot. Bonds2

About (6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione

(6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione (PubChem CID 90997343) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is (6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione.

Molecular Properties

Compound Name(6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione
PubChem CID90997343
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name(6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione
SMILESCOc1cc2cc(C)n(C(=S)c3ccc(C)cc3)c2cc1Cl
InChIInChI=1S/C18H16ClNOS/c1-11-4-6-13(7-5-11)18(22)20-12(2)8-14-9-17(21-3)15(19)10-16(14)20/h4-10H,1-3H3
InChIKeyDRTVZLOKOHABEB-UHFFFAOYSA-N
XLogP5.14
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.85
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide
CID 87854240
methyl 2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91081498
3-(6-chloro-5-methoxy-2-methylindol-1-yl)propan-1-amine
CID 82499498
5-chloro-4-methoxy-2-methylbenzenecarbothioamide
CID 82492980
6-chloro-1-[(5-chloro-2-pyridinyl)methyl]-5-methoxy-2-methylindole
CID 141347661
1-chloro-2-methoxy-4-methylbenzene;2-chloro-5-methylphenol
CID 68820017
2-(7-chloro-6-methoxy-1-methyl-2-oxoquinolin-3-yl)acetic acid
CID 84642929
(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3577905
3-chloro-4-methoxy-N-(4-methylphenyl)benzamide
CID 2976183
bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane
CID 158628534
3-(6-chloro-5-methoxyindol-1-yl)propan-1-ol
CID 83944491
2-(6-chloro-5-methoxy-1-methylindol-2-yl)-N-methylethanamine
CID 84634763

Frequently Asked Questions

What is the IUPAC name of (6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione?
The IUPAC name of (6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione (CID 90997343) is (6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione.
What is the SMILES notation for (6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione?
The canonical SMILES for (6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione is COc1cc2cc(C)n(C(=S)c3ccc(C)cc3)c2cc1Cl.
What is the InChIKey of (6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione?
The InChIKey is DRTVZLOKOHABEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-11-4-6-13(7-5-11)18(22)20-12(2)8-14-9-17(21-3)15(19)10-16(14)20/h4-10H,1-3H3.
What are the key properties of (6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione?
(6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione has a molecular weight of 329.85 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione is sourced from PubChem (CID 90997343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).