methyl 6-butoxy-1H-indole-2-carboximidothioate

C14H18N2OS — CID 168832216

IUPACmethyl 6-butoxy-1H-indole-2-carboximidothioate
SMILES[H]/N=C(\SC)c1cc2ccc(OCCCC)cc2[nH]1
InChIInChI=1S/C14H18N2OS/c1-3-4-7-17-11-6-5-10-8-13(14(15)18-2)16-12(10)9-11/h5-6,8-9,15-16H,3-4,7H2,1-2H3/b15-14-
InChIKeyKYRXQZFYFXRJON-PFONDFGASA-N
MW262.38 g/mol
LogP4.04
Rot. Bonds5

About methyl 6-butoxy-1H-indole-2-carboximidothioate

methyl 6-butoxy-1H-indole-2-carboximidothioate (PubChem CID 168832216) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is methyl 6-butoxy-1H-indole-2-carboximidothioate.

Molecular Properties

Compound Namemethyl 6-butoxy-1H-indole-2-carboximidothioate
PubChem CID168832216
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Namemethyl 6-butoxy-1H-indole-2-carboximidothioate
SMILES[H]/N=C(\SC)c1cc2ccc(OCCCC)cc2[nH]1
InChIInChI=1S/C14H18N2OS/c1-3-4-7-17-11-6-5-10-8-13(14(15)18-2)16-12(10)9-11/h5-6,8-9,15-16H,3-4,7H2,1-2H3/b15-14-
InChIKeyKYRXQZFYFXRJON-PFONDFGASA-N
XLogP4.04
TPSA48.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-2-methyl-1H-indole
CID 154112736
3-ethyl-1-methyl-1-[(6-pentoxy-1H-indole-2-carbonyl)amino]urea
CID 166309597
ethane;7-pentoxy-1H-quinolin-2-one
CID 144829550
tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate
CID 10765524
1-(6-butoxy-1H-indole-2-carbonyl)piperidine-3-carboxamide
CID 71895157
2-chloro-4-hexoxybenzenecarboximidamide
CID 62948385
1,3,5-tributoxybenzene
CID 15933337
N-(4-ethylphenyl)-6-methoxy-1H-indole-2-carboxamide
CID 46555962
(6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 47041147
6-(2-methylpropoxy)-1H-indole-2-carboxylic acid
CID 3548668
methyl 6-(methoxymethoxy)-1H-indole-2-carboxylate
CID 25148905
2-butoxy-6-methylnaphthalene
CID 58718847

Frequently Asked Questions

What is the IUPAC name of methyl 6-butoxy-1H-indole-2-carboximidothioate?
The IUPAC name of methyl 6-butoxy-1H-indole-2-carboximidothioate (CID 168832216) is methyl 6-butoxy-1H-indole-2-carboximidothioate.
What is the SMILES notation for methyl 6-butoxy-1H-indole-2-carboximidothioate?
The canonical SMILES for methyl 6-butoxy-1H-indole-2-carboximidothioate is [H]/N=C(\SC)c1cc2ccc(OCCCC)cc2[nH]1.
What is the InChIKey of methyl 6-butoxy-1H-indole-2-carboximidothioate?
The InChIKey is KYRXQZFYFXRJON-PFONDFGASA-N. The full InChI is InChI=1S/C14H18N2OS/c1-3-4-7-17-11-6-5-10-8-13(14(15)18-2)16-12(10)9-11/h5-6,8-9,15-16H,3-4,7H2,1-2H3/b15-14-.
What are the key properties of methyl 6-butoxy-1H-indole-2-carboximidothioate?
methyl 6-butoxy-1H-indole-2-carboximidothioate has a molecular weight of 262.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butoxy-1H-indole-2-carboximidothioate is sourced from PubChem (CID 168832216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).