dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate

C20H22N2O4S2 — CID 19652770

IUPACdimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)NC2CCCc3ccccc32)c(C(=O)OC)c1C
InChIInChI=1S/C20H22N2O4S2/c1-11-15(18(23)25-2)17(28-16(11)19(24)26-3)22-20(27)21-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,14H,6,8,10H2,1-3H3,(H2,21,22,27)
InChIKeyZCHVESPYYUSQNV-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.99
Rot. Bonds4

About dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate (PubChem CID 19652770) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
PubChem CID19652770
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Namedimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)NC2CCCc3ccccc32)c(C(=O)OC)c1C
InChIInChI=1S/C20H22N2O4S2/c1-11-15(18(23)25-2)17(28-16(11)19(24)26-3)22-20(27)21-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,14H,6,8,10H2,1-3H3,(H2,21,22,27)
InChIKeyZCHVESPYYUSQNV-UHFFFAOYSA-N
XLogP3.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
1-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333
dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 17381831
dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 2211734
1-(2-ethylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652717
1-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 62304428
1-(3-methoxy-2-pyridinyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100642601
ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate
CID 133215221
1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133214458
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2413601
methyl 3-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,2-thiazole-4-carboxylate
CID 103379935
1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 6596704

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate (CID 19652770) is dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)NC2CCCc3ccccc32)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate?
The InChIKey is ZCHVESPYYUSQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-11-15(18(23)25-2)17(28-16(11)19(24)26-3)22-20(27)21-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,14H,6,8,10H2,1-3H3,(H2,21,22,27).
What are the key properties of dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate has a molecular weight of 418.54 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19652770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).