methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate

C19H22N2O2S2 — CID 100769087

IUPACmethyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC2(c3cccs3)CCCC2)c1C
InChIInChI=1S/C19H22N2O2S2/c1-13-14(17(22)23-2)7-5-8-15(13)20-18(24)21-19(10-3-4-11-19)16-9-6-12-25-16/h5-9,12H,3-4,10-11H2,1-2H3,(H2,20,21,24)
InChIKeyHGPDKDDXMOFHLY-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.60
Rot. Bonds4

About methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate

methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate (PubChem CID 100769087) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate
PubChem CID100769087
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Namemethyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC2(c3cccs3)CCCC2)c1C
InChIInChI=1S/C19H22N2O2S2/c1-13-14(17(22)23-2)7-5-8-15(13)20-18(24)21-19(10-3-4-11-19)16-9-6-12-25-16/h5-9,12H,3-4,10-11H2,1-2H3,(H2,20,21,24)
InChIKeyHGPDKDDXMOFHLY-UHFFFAOYSA-N
XLogP4.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.60
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 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
CID 100769038
1-(3-methoxyphenyl)-3-(1-thiophen-2-ylcyclopentyl)thiourea
CID 100766082
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999
ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate
CID 100770230
methyl 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-methylbenzoate
CID 115447650
methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate
CID 24684190
ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate
CID 100770236
methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100761274
2,5-dimethyl-N-(1-thiophen-2-ylcyclopentyl)furan-3-carboxamide
CID 121016515
methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100745114
[2-methyl-1-oxo-1-[(1-thiophen-2-ylcyclopentyl)amino]propan-2-yl] acetate
CID 119099328
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate (CID 100769087) is methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NC2(c3cccs3)CCCC2)c1C.
What is the InChIKey of methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate?
The InChIKey is HGPDKDDXMOFHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-13-14(17(22)23-2)7-5-8-15(13)20-18(24)21-19(10-3-4-11-19)16-9-6-12-25-16/h5-9,12H,3-4,10-11H2,1-2H3,(H2,20,21,24).
What are the key properties of methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate?
methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate has a molecular weight of 374.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate is sourced from PubChem (CID 100769087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).