methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C19H20Cl2N2O2S2 — CID 19649425

IUPACmethyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCc2ccc(Cl)c(Cl)c2)sc2c1CCCCC2
InChIInChI=1S/C19H20Cl2N2O2S2/c1-25-18(24)16-12-5-3-2-4-6-15(12)27-17(16)23-19(26)22-10-11-7-8-13(20)14(21)9-11/h7-9H,2-6,10H2,1H3,(H2,22,23,26)
InChIKeyVBAAKZXCEXQJAD-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.60
Rot. Bonds4

About methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19649425) has the molecular formula C19H20Cl2N2O2S2 and a molecular weight of 443.42 g/mol. Its IUPAC name is methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19649425
Molecular FormulaC19H20Cl2N2O2S2
Molecular Weight443.42 g/mol
Exact Mass442.03
IUPAC Namemethyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCc2ccc(Cl)c(Cl)c2)sc2c1CCCCC2
InChIInChI=1S/C19H20Cl2N2O2S2/c1-25-18(24)16-12-5-3-2-4-6-15(12)27-17(16)23-19(26)22-10-11-7-8-13(20)14(21)9-11/h7-9H,2-6,10H2,1H3,(H2,22,23,26)
InChIKeyVBAAKZXCEXQJAD-UHFFFAOYSA-N
XLogP5.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649346
methyl 2-[(2,4-dichlorophenyl)methylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649620
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19649665
methyl 2-(pyridin-3-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508945
methyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4223997
methyl 2-(3-phenylpropylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19650127
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 6258614
methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4203003
methyl 2-[2-(4-fluorophenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19649762
methyl 2-(3-methoxypropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652128

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19649425) is methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NCc2ccc(Cl)c(Cl)c2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is VBAAKZXCEXQJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2S2/c1-25-18(24)16-12-5-3-2-4-6-15(12)27-17(16)23-19(26)22-10-11-7-8-13(20)14(21)9-11/h7-9H,2-6,10H2,1H3,(H2,22,23,26).
What are the key properties of methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 443.42 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19649425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).