methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H24N2O2S2 — CID 8748269

IUPACmethyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N[C@H]2CCCC[C@@H]2C)sc2c1CCC2
InChIInChI=1S/C17H24N2O2S2/c1-10-6-3-4-8-12(10)18-17(22)19-15-14(16(20)21-2)11-7-5-9-13(11)23-15/h10,12H,3-9H2,1-2H3,(H2,18,19,22)/t10-,12-/m0/s1
InChIKeyBQBPEBAYXKVBBL-JQWIXIFHSA-N
MW352.53 g/mol
LogP3.89
Rot. Bonds3

About methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 8748269) has the molecular formula C17H24N2O2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID8748269
Molecular FormulaC17H24N2O2S2
Molecular Weight352.53 g/mol
Exact Mass352.13
IUPAC Namemethyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N[C@H]2CCCC[C@@H]2C)sc2c1CCC2
InChIInChI=1S/C17H24N2O2S2/c1-10-6-3-4-8-12(10)18-17(22)19-15-14(16(20)21-2)11-7-5-9-13(11)23-15/h10,12H,3-9H2,1-2H3,(H2,18,19,22)/t10-,12-/m0/s1
InChIKeyBQBPEBAYXKVBBL-JQWIXIFHSA-N
XLogP3.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652609
methyl 2-(cyclododecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652530
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940210
methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 29050252
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
methyl 2-[[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2986483
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175
methyl 2-(hexanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954037
methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 737655

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 8748269) is methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N[C@H]2CCCC[C@@H]2C)sc2c1CCC2.
What is the InChIKey of methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is BQBPEBAYXKVBBL-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H24N2O2S2/c1-10-6-3-4-8-12(10)18-17(22)19-15-14(16(20)21-2)11-7-5-9-13(11)23-15/h10,12H,3-9H2,1-2H3,(H2,18,19,22)/t10-,12-/m0/s1.
What are the key properties of methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 352.53 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 8748269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).