N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide

C14H16N2S — CID 3005127

IUPACN-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide
SMILESC=CCC(=S)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C14H16N2S/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h2-4,6-7,10,16H,1,5,8-9H2,(H,15,17)
InChIKeyIYVBEJWPJTUBIB-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.20
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide

N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide (PubChem CID 3005127) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide
PubChem CID3005127
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide
SMILESC=CCC(=S)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C14H16N2S/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h2-4,6-7,10,16H,1,5,8-9H2,(H,15,17)
InChIKeyIYVBEJWPJTUBIB-UHFFFAOYSA-N
XLogP3.20
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(1H-indol-3-yl)ethyl]-4-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043503
3-but-3-enyl-1H-indole
CID 57142098
1-[2-(dimethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 8669325
1-N-[2-(1H-indol-3-yl)ethyl]-3-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109050911
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
1-(2-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 110894130
N-[2-(1H-indol-3-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 20969018
1-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 86812869
1-(4-ethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 7962474
N-[2-(1H-indol-3-yl)ethyl]-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110236
3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496534

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide (CID 3005127) is N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide is C=CCC(=S)NCCc1c[nH]c2ccccc12.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide?
The InChIKey is IYVBEJWPJTUBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h2-4,6-7,10,16H,1,5,8-9H2,(H,15,17).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide?
N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide has a molecular weight of 244.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide is sourced from PubChem (CID 3005127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).