(E)-3-(1H-indol-3-yl)prop-2-enethioamide

C11H10N2S — CID 119088775

IUPAC(E)-3-(1H-indol-3-yl)prop-2-enethioamide
SMILESNC(=S)/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C11H10N2S/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-7,13H,(H2,12,14)/b6-5+
InChIKeyQQVZLGJCKLSLJU-AATRIKPKSA-N
MW202.28 g/mol
LogP2.47
Rot. Bonds2

About (E)-3-(1H-indol-3-yl)prop-2-enethioamide

(E)-3-(1H-indol-3-yl)prop-2-enethioamide (PubChem CID 119088775) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (E)-3-(1H-indol-3-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(1H-indol-3-yl)prop-2-enethioamide
PubChem CID119088775
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name(E)-3-(1H-indol-3-yl)prop-2-enethioamide
SMILESNC(=S)/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C11H10N2S/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-7,13H,(H2,12,14)/b6-5+
InChIKeyQQVZLGJCKLSLJU-AATRIKPKSA-N
XLogP2.47
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
(E)-(carbamothioylamino)-(1H-indol-3-ylmethylidene)azanium
CID 135749038
2-(1H-indol-3-yl)ethenyl 3-(1H-indol-3-yl)prop-2-enoate
CID 163135142
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one
CID 122220626
2-(1H-indol-3-yl)ethenyl-methylidyneazanium
CID 162800591
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827
3-(2,2-dibromoethenyl)-1H-indole
CID 130532177
1H-indol-3-ylmethylidenephosphane
CID 136612599
1H-indol-3-ylthiourea;hydroiodide
CID 173290305

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-3-yl)prop-2-enethioamide?
The IUPAC name of (E)-3-(1H-indol-3-yl)prop-2-enethioamide (CID 119088775) is (E)-3-(1H-indol-3-yl)prop-2-enethioamide.
What is the SMILES notation for (E)-3-(1H-indol-3-yl)prop-2-enethioamide?
The canonical SMILES for (E)-3-(1H-indol-3-yl)prop-2-enethioamide is NC(=S)/C=C/c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(1H-indol-3-yl)prop-2-enethioamide?
The InChIKey is QQVZLGJCKLSLJU-AATRIKPKSA-N. The full InChI is InChI=1S/C11H10N2S/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-7,13H,(H2,12,14)/b6-5+.
What are the key properties of (E)-3-(1H-indol-3-yl)prop-2-enethioamide?
(E)-3-(1H-indol-3-yl)prop-2-enethioamide has a molecular weight of 202.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-3-yl)prop-2-enethioamide is sourced from PubChem (CID 119088775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).