methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate

C15H18N4OS — CID 169361154

IUPACmethyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate
SMILESCOCCn1c(C)cc2cc(/N=C(/NC#N)SC)ccc21
InChIInChI=1S/C15H18N4OS/c1-11-8-12-9-13(18-15(21-3)17-10-16)4-5-14(12)19(11)6-7-20-2/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyMSXJZXJQNFLRNI-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.02
Rot. Bonds4

About methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate

methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate (PubChem CID 169361154) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate
PubChem CID169361154
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Namemethyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate
SMILESCOCCn1c(C)cc2cc(/N=C(/NC#N)SC)ccc21
InChIInChI=1S/C15H18N4OS/c1-11-8-12-9-13(18-15(21-3)17-10-16)4-5-14(12)19(11)6-7-20-2/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyMSXJZXJQNFLRNI-UHFFFAOYSA-N
XLogP3.02
TPSA62.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium
CID 169364136
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
CID 169362951
methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate
CID 169361073
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate
CID 123638316
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
CID 169361180
methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate
CID 169362701

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate (CID 169361154) is methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate is COCCn1c(C)cc2cc(/N=C(/NC#N)SC)ccc21.
What is the InChIKey of methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate?
The InChIKey is MSXJZXJQNFLRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-11-8-12-9-13(18-15(21-3)17-10-16)4-5-14(12)19(11)6-7-20-2/h4-5,8-9H,6-7H2,1-3H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate?
methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate has a molecular weight of 302.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate is sourced from PubChem (CID 169361154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).