ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate

C14H24N4O2S2 — CID 118491416

IUPACethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate
SMILESCCCCc1c(C)sc(NC(=S)NNCN)c1C(=O)OCC
InChIInChI=1S/C14H24N4O2S2/c1-4-6-7-10-9(3)22-12(11(10)13(19)20-5-2)17-14(21)18-16-8-15/h16H,4-8,15H2,1-3H3,(H2,17,18,21)
InChIKeyFZERIHBZBQMMFZ-UHFFFAOYSA-N
MW344.51 g/mol
LogP2.28
Rot. Bonds8

About ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate

ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate (PubChem CID 118491416) has the molecular formula C14H24N4O2S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate
PubChem CID118491416
Molecular FormulaC14H24N4O2S2
Molecular Weight344.51 g/mol
Exact Mass344.13
IUPAC Nameethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate
SMILESCCCCc1c(C)sc(NC(=S)NNCN)c1C(=O)OCC
InChIInChI=1S/C14H24N4O2S2/c1-4-6-7-10-9(3)22-12(11(10)13(19)20-5-2)17-14(21)18-16-8-15/h16H,4-8,15H2,1-3H3,(H2,17,18,21)
InChIKeyFZERIHBZBQMMFZ-UHFFFAOYSA-N
XLogP2.28
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 131976680
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373846
ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate
CID 68514923
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373718
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 4,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 7939432
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
ethyl 2-(octylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19651075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate (CID 118491416) is ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate is CCCCc1c(C)sc(NC(=S)NNCN)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate?
The InChIKey is FZERIHBZBQMMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S2/c1-4-6-7-10-9(3)22-12(11(10)13(19)20-5-2)17-14(21)18-16-8-15/h16H,4-8,15H2,1-3H3,(H2,17,18,21).
What are the key properties of ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate?
ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate has a molecular weight of 344.51 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 118491416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).