methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate

C21H20N2O2S2 — CID 19651973

IUPACmethyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2O2S2/c1-14-13-17(20(24)25-2)19(27-14)23-21(26)22-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,18H,1-2H3,(H2,22,23,26)
InChIKeyXRMDSQKBBARLMO-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.92
Rot. Bonds5

About methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate

methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate (PubChem CID 19651973) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
PubChem CID19651973
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Namemethyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2O2S2/c1-14-13-17(20(24)25-2)19(27-14)23-21(26)22-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,18H,1-2H3,(H2,22,23,26)
InChIKeyXRMDSQKBBARLMO-UHFFFAOYSA-N
XLogP4.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.92
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 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677688
methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19652444
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 2-[(2-bromophenyl)methylcarbamothioylamino]-5-methylthiophene-3-carboxylate
CID 1247115
methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 5193072
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 133215791

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate (CID 19651973) is methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate?
The InChIKey is XRMDSQKBBARLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-14-13-17(20(24)25-2)19(27-14)23-21(26)22-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,18H,1-2H3,(H2,22,23,26).
What are the key properties of methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate?
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate has a molecular weight of 396.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19651973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).