methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate

C19H15Cl2N3O3S2 — CID 2739701

IUPACmethyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(C(C)=NNC(=S)Nc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C19H15Cl2N3O3S2/c1-10(23-24-19(28)22-14-4-3-11(20)9-13(14)21)15-5-6-16(27-15)12-7-8-29-17(12)18(25)26-2/h3-9H,1-2H3,(H2,22,24,28)
InChIKeyTZQKINJPQBFRTG-UHFFFAOYSA-N
MW468.39 g/mol
LogP5.81
Rot. Bonds5

About methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate

methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate (PubChem CID 2739701) has the molecular formula C19H15Cl2N3O3S2 and a molecular weight of 468.39 g/mol. Its IUPAC name is methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate
PubChem CID2739701
Molecular FormulaC19H15Cl2N3O3S2
Molecular Weight468.39 g/mol
Exact Mass466.99
IUPAC Namemethyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(C(C)=NNC(=S)Nc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C19H15Cl2N3O3S2/c1-10(23-24-19(28)22-14-4-3-11(20)9-13(14)21)15-5-6-16(27-15)12-7-8-29-17(12)18(25)26-2/h3-9H,1-2H3,(H2,22,24,28)
InChIKeyTZQKINJPQBFRTG-UHFFFAOYSA-N
XLogP5.81
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

methyl 3-(5-acetylfuran-2-yl)thiophene-2-carboxylate
CID 2739697
methyl 3-[5-[(2,4-dichlorophenyl)methoxyiminomethyl]furan-2-yl]thiophene-2-carboxylate
CID 2764730
methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate
CID 91873057
1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea
CID 2206586
(2R)-N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide
CID 7067086
1-(2,4-dichlorophenyl)-3-[(E)-1-naphthalen-2-ylethylideneamino]thiourea
CID 7407265
1-(2,4-dichlorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 40571329
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate
CID 134634500
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7835026
N-(2,4-dichlorophenyl)-3-[[2-(4-methoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 3919740
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 36711248

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate (CID 2739701) is methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-c1ccc(C(C)=NNC(=S)Nc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate?
The InChIKey is TZQKINJPQBFRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S2/c1-10(23-24-19(28)22-14-4-3-11(20)9-13(14)21)15-5-6-16(27-15)12-7-8-29-17(12)18(25)26-2/h3-9H,1-2H3,(H2,22,24,28).
What are the key properties of methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate?
methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate has a molecular weight of 468.39 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2739701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).