methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H21N3O3S2 — CID 1298199

IUPACmethyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NN2CCOCC2)sc2c1CCCC2
InChIInChI=1S/C15H21N3O3S2/c1-20-14(19)12-10-4-2-3-5-11(10)23-13(12)16-15(22)17-18-6-8-21-9-7-18/h2-9H2,1H3,(H2,16,17,22)
InChIKeyYFEVJWMPLGCKFG-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.95
Rot. Bonds3

About methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1298199) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1298199
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Namemethyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NN2CCOCC2)sc2c1CCCC2
InChIInChI=1S/C15H21N3O3S2/c1-20-14(19)12-10-4-2-3-5-11(10)23-13(12)16-15(22)17-18-6-8-21-9-7-18/h2-9H2,1H3,(H2,16,17,22)
InChIKeyYFEVJWMPLGCKFG-UHFFFAOYSA-N
XLogP1.95
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653754
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
methyl 2-(cyclododecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652530
methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514177
methyl 2-(3-methoxypropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652128
methyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19680493
methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 29050252
methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651336
methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92680114

Frequently Asked Questions

What is the IUPAC name of methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1298199) is methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)NN2CCOCC2)sc2c1CCCC2.
What is the InChIKey of methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YFEVJWMPLGCKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-20-14(19)12-10-4-2-3-5-11(10)23-13(12)16-15(22)17-18-6-8-21-9-7-18/h2-9H2,1H3,(H2,16,17,22).
What are the key properties of methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 355.49 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1298199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).