(3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione

C16H13NS — CID 54671621

IUPAC(3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione
SMILESCc1ccc(/C=C2/C(=S)Nc3ccccc32)cc1
InChIInChI=1S/C16H13NS/c1-11-6-8-12(9-7-11)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-10H,1H3,(H,17,18)/b14-10+
InChIKeyXKBRLSFVOMUKOW-GXDHUFHOSA-N
MW251.35 g/mol
LogP4.29
Rot. Bonds1

About (3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione

(3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione (PubChem CID 54671621) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is (3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione.

Molecular Properties

Compound Name(3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione
PubChem CID54671621
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name(3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione
SMILESCc1ccc(/C=C2/C(=S)Nc3ccccc32)cc1
InChIInChI=1S/C16H13NS/c1-11-6-8-12(9-7-11)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-10H,1H3,(H,17,18)/b14-10+
InChIKeyXKBRLSFVOMUKOW-GXDHUFHOSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione
CID 54163688
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
(3Z)-3-[(3,4-dimethylphenyl)methylidene]-1H-indol-2-one
CID 58923998
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
(3Z)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 5398219
1,3-bis[(4-methylphenyl)methylidene]-2,2-diphenylindene
CID 59935177
(3E)-3-(cyclohexylmethylidene)-1H-indole-2-thione
CID 54671701
(3E)-3-[[4-(methoxyamino)phenyl]methylidene]-1H-indol-2-one
CID 134593398
3-benzylidene-6-methyl-1H-indol-2-one
CID 71248660
3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
ethane;1-ethyl-2-methyl-3-[(4-methylphenyl)methylidene]indene
CID 91066006
(3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126126515

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione?
The IUPAC name of (3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione (CID 54671621) is (3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione.
What is the SMILES notation for (3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione?
The canonical SMILES for (3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione is Cc1ccc(/C=C2/C(=S)Nc3ccccc32)cc1.
What is the InChIKey of (3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione?
The InChIKey is XKBRLSFVOMUKOW-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13NS/c1-11-6-8-12(9-7-11)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-10H,1H3,(H,17,18)/b14-10+.
What are the key properties of (3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione?
(3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione has a molecular weight of 251.35 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methylphenyl)methylidene]-1H-indole-2-thione is sourced from PubChem (CID 54671621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).