methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C11H14N2O2S2 — CID 3594117

IUPACmethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2
InChIInChI=1S/C11H14N2O2S2/c1-12-11(16)13-9-8(10(14)15-2)6-4-3-5-7(6)17-9/h3-5H2,1-2H3,(H2,12,13,16)
InChIKeyRLOYILWRARHJMJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.94
Rot. Bonds2

About methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3594117) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3594117
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Namemethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2
InChIInChI=1S/C11H14N2O2S2/c1-12-11(16)13-9-8(10(14)15-2)6-4-3-5-7(6)17-9/h3-5H2,1-2H3,(H2,12,13,16)
InChIKeyRLOYILWRARHJMJ-UHFFFAOYSA-N
XLogP1.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.94
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

ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 264105
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester
CID 736267
Ethyl 2-[(aminocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 671916
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Thiophene-3-carboxylic acid, 2-(((methylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 3076847
methyl 2-amino-4H,5H,6H-cyclopenta(b)thiophene-3-carboxylate
CID 2818378
propyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1714051
ethyl 2-[(methoxycarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2862852
methyl 2-({2,2,2-trichloro-1-[(2-methylpropanoyl)amino]ethyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3114760
ethyl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8030846
N-(3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta(b)thiophen-2-yl)-N'-phenylcarbamimidothioic acid
CID 812440
2-(3-Acetyl-thioureido)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 845689

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3594117) is methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CNC(=S)Nc1sc2c(c1C(=O)OC)CCC2.
What is the InChIKey of methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is RLOYILWRARHJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-12-11(16)13-9-8(10(14)15-2)6-4-3-5-7(6)17-9/h3-5H2,1-2H3,(H2,12,13,16).
What are the key properties of methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 270.38 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3594117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).