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

C19H22N2O3S — CID 100768414

IUPACmethyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NC2(c3ccco3)CCCC2)c1
InChIInChI=1S/C19H22N2O3S/c1-13-7-8-14(17(22)23-2)12-15(13)20-18(25)21-19(9-3-4-10-19)16-6-5-11-24-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,20,21,25)
InChIKeyNTVPMJBQGUSUDP-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.13
Rot. Bonds4

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

methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate (PubChem CID 100768414) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
PubChem CID100768414
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namemethyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NC2(c3ccco3)CCCC2)c1
InChIInChI=1S/C19H22N2O3S/c1-13-7-8-14(17(22)23-2)12-15(13)20-18(25)21-19(9-3-4-10-19)16-6-5-11-24-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,20,21,25)
InChIKeyNTVPMJBQGUSUDP-UHFFFAOYSA-N
XLogP4.13
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.13
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 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
CID 100768402
methyl 1-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]cyclohexane-1-carboxylate
CID 30373031
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
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
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methylbenzoate;hydrochloride
CID 119678118
1-[1-(furan-2-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100769202
methyl 3-[[2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 8919600
N-[2-methyl-5-[(1-phenylcyclobutyl)carbamoyl]phenyl]furan-2-carboxamide
CID 51273057

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate (CID 100768414) is methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=S)NC2(c3ccco3)CCCC2)c1.
What is the InChIKey of methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate?
The InChIKey is NTVPMJBQGUSUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-7-8-14(17(22)23-2)12-15(13)20-18(25)21-19(9-3-4-10-19)16-6-5-11-24-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,20,21,25).
What are the key properties of methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate?
methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate has a molecular weight of 358.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100768414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).