ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine

C14H22N4S — CID 144552178

IUPACethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine
SMILESCC.NC(N)=NCc1ccc2c(ccn2CCS)c1
InChIInChI=1S/C12H16N4S.C2H6/c13-12(14)15-8-9-1-2-11-10(7-9)3-4-16(11)5-6-17;1-2/h1-4,7,17H,5-6,8H2,(H4,13,14,15);1-2H3
InChIKeyCZCYZRYKOAWAHN-UHFFFAOYSA-N
MW278.43 g/mol
LogP2.37
Rot. Bonds4

About ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine

ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine (PubChem CID 144552178) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine.

Molecular Properties

Compound Nameethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine
PubChem CID144552178
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Nameethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine
SMILESCC.NC(N)=NCc1ccc2c(ccn2CCS)c1
InChIInChI=1S/C12H16N4S.C2H6/c13-12(14)15-8-9-1-2-11-10(7-9)3-4-16(11)5-6-17;1-2/h1-4,7,17H,5-6,8H2,(H4,13,14,15);1-2H3
InChIKeyCZCYZRYKOAWAHN-UHFFFAOYSA-N
XLogP2.37
TPSA69.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(dimethylamino)ethyl]indol-5-yl]methanol
CID 102912856
2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 110884528
2-[(1-methylindazol-6-yl)methyl]guanidine;hydrobromide
CID 154861967
(1-butylindol-5-yl)methanol
CID 102912394
2-[5-(ethylaminomethyl)indol-1-yl]ethanol
CID 102915827
3-[5-(aminomethyl)indol-1-yl]-N,N-dimethylpropanamide
CID 102915506
1-[1-(3-methylbutyl)indol-5-yl]propan-2-amine
CID 102917538
2-[2-[5-(aminomethyl)indol-1-yl]ethoxy]ethanol
CID 102915452
5-ethyl-1-(2-methoxyethyl)indole
CID 71073272
3-[5-(ethylaminomethyl)indol-1-yl]propan-1-ol
CID 102915831
[1-(4-methoxybutyl)indol-5-yl]methanol
CID 102912647
3-[5-[(2-methylpropylamino)methyl]indol-1-yl]propanamide
CID 102916282

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine?
The IUPAC name of ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine (CID 144552178) is ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine.
What is the SMILES notation for ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine?
The canonical SMILES for ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine is CC.NC(N)=NCc1ccc2c(ccn2CCS)c1.
What is the InChIKey of ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine?
The InChIKey is CZCYZRYKOAWAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S.C2H6/c13-12(14)15-8-9-1-2-11-10(7-9)3-4-16(11)5-6-17;1-2/h1-4,7,17H,5-6,8H2,(H4,13,14,15);1-2H3.
What are the key properties of ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine?
ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine has a molecular weight of 278.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[1-(2-sulfanylethyl)indol-5-yl]methyl]guanidine is sourced from PubChem (CID 144552178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).