ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C20H27N3O2S2 — CID 19652032

IUPACethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCCCN(C)C)sc(C)c1-c1ccccc1
InChIInChI=1S/C20H27N3O2S2/c1-5-25-19(24)17-16(15-10-7-6-8-11-15)14(2)27-18(17)22-20(26)21-12-9-13-23(3)4/h6-8,10-11H,5,9,12-13H2,1-4H3,(H2,21,22,26)
InChIKeyHMZBKRFUHSQKEG-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.14
Rot. Bonds8

About ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19652032) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19652032
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC Nameethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCCCN(C)C)sc(C)c1-c1ccccc1
InChIInChI=1S/C20H27N3O2S2/c1-5-25-19(24)17-16(15-10-7-6-8-11-15)14(2)27-18(17)22-20(26)21-12-9-13-23(3)4/h6-8,10-11H,5,9,12-13H2,1-4H3,(H2,21,22,26)
InChIKeyHMZBKRFUHSQKEG-UHFFFAOYSA-N
XLogP4.14
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138
diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19652035
ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650291
ethyl 5-methyl-4-phenyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19686569
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19652032) is ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NCCCN(C)C)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is HMZBKRFUHSQKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-5-25-19(24)17-16(15-10-7-6-8-11-15)14(2)27-18(17)22-20(26)21-12-9-13-23(3)4/h6-8,10-11H,5,9,12-13H2,1-4H3,(H2,21,22,26).
What are the key properties of ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 405.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19652032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).