methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate

C18H26N2O2S — CID 100768397

IUPACmethyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NC2(C(C)C)CCCC2)c1
InChIInChI=1S/C18H26N2O2S/c1-12(2)18(9-5-6-10-18)20-17(23)19-15-11-14(16(21)22-4)8-7-13(15)3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,19,20,23)
InChIKeyPFMKAOSYDFTBMK-UHFFFAOYSA-N
MW334.49 g/mol
LogP4.04
Rot. Bonds4

About methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate

methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate (PubChem CID 100768397) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
PubChem CID100768397
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Namemethyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NC2(C(C)C)CCCC2)c1
InChIInChI=1S/C18H26N2O2S/c1-12(2)18(9-5-6-10-18)20-17(23)19-15-11-14(16(21)22-4)8-7-13(15)3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,19,20,23)
InChIKeyPFMKAOSYDFTBMK-UHFFFAOYSA-N
XLogP4.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate
CID 100768420
methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
CID 100768402
methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
CID 100768414
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea
CID 100764876
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate
CID 17429779
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 133218117

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate (CID 100768397) is methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate is COC(=O)c1ccc(C)c(NC(=S)NC2(C(C)C)CCCC2)c1.
What is the InChIKey of methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate?
The InChIKey is PFMKAOSYDFTBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-12(2)18(9-5-6-10-18)20-17(23)19-15-11-14(16(21)22-4)8-7-13(15)3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,19,20,23).
What are the key properties of methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate?
methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate has a molecular weight of 334.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate is sourced from PubChem (CID 100768397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).