methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate

C18H26N2O3S — CID 100768402

IUPACmethyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
SMILESCOCCC1(NC(=S)Nc2cc(C(=O)OC)ccc2C)CCCC1
InChIInChI=1S/C18H26N2O3S/c1-13-6-7-14(16(21)23-3)12-15(13)19-17(24)20-18(10-11-22-2)8-4-5-9-18/h6-7,12H,4-5,8-11H2,1-3H3,(H2,19,20,24)
InChIKeyRVOSKHCDKAVRRD-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.42
Rot. Bonds6

About methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate

methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate (PubChem CID 100768402) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
PubChem CID100768402
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namemethyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
SMILESCOCCC1(NC(=S)Nc2cc(C(=O)OC)ccc2C)CCCC1
InChIInChI=1S/C18H26N2O3S/c1-13-6-7-14(16(21)23-3)12-15(13)19-17(24)20-18(10-11-22-2)8-4-5-9-18/h6-7,12H,4-5,8-11H2,1-3H3,(H2,19,20,24)
InChIKeyRVOSKHCDKAVRRD-UHFFFAOYSA-N
XLogP3.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.42
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 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100768397
methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate
CID 100768420
methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100769833
methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
CID 100768414
1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea
CID 100769596
methyl 3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methylbenzoate;hydrochloride
CID 119678118
1-(2,6-difluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea
CID 100769389
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate (CID 100768402) is methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate is COCCC1(NC(=S)Nc2cc(C(=O)OC)ccc2C)CCCC1.
What is the InChIKey of methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate?
The InChIKey is RVOSKHCDKAVRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13-6-7-14(16(21)23-3)12-15(13)19-17(24)20-18(10-11-22-2)8-4-5-9-18/h6-7,12H,4-5,8-11H2,1-3H3,(H2,19,20,24).
What are the key properties of methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate?
methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate has a molecular weight of 350.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100768402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).