methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate

C14H13ClN2O2S2 — CID 970298

IUPACmethyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O2S2/c1-19-13(18)12-11(6-7-21-12)17-14(20)16-8-9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H2,16,17,20)
InChIKeyONHOWOFBSDSATJ-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.67
Rot. Bonds4

About methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate

methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate (PubChem CID 970298) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate
PubChem CID970298
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Namemethyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O2S2/c1-19-13(18)12-11(6-7-21-12)17-14(20)16-8-9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H2,16,17,20)
InChIKeyONHOWOFBSDSATJ-UHFFFAOYSA-N
XLogP3.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate (CID 970298) is methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate?
The InChIKey is ONHOWOFBSDSATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-19-13(18)12-11(6-7-21-12)17-14(20)16-8-9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H2,16,17,20).
What are the key properties of methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate?
methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate has a molecular weight of 340.86 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate is sourced from PubChem (CID 970298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).