methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate

C17H26N2O2S — CID 100594655

IUPACmethyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NC(C(C)C)C(C)C)c1
InChIInChI=1S/C17H26N2O2S/c1-10(2)15(11(3)4)19-17(22)18-14-9-13(16(20)21-6)8-7-12(14)5/h7-11,15H,1-6H3,(H2,18,19,22)
InChIKeyGHYPPRKNUMUCFS-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.75
Rot. Bonds5

About methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate

methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate (PubChem CID 100594655) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
PubChem CID100594655
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Namemethyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NC(C(C)C)C(C)C)c1
InChIInChI=1S/C17H26N2O2S/c1-10(2)15(11(3)4)19-17(22)18-14-9-13(16(20)21-6)8-7-12(14)5/h7-11,15H,1-6H3,(H2,18,19,22)
InChIKeyGHYPPRKNUMUCFS-UHFFFAOYSA-N
XLogP3.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.75
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 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-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 133218117
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100768397
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729839
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
methyl 4-methyl-3-[(2,4,6-trimethylbenzoyl)amino]benzoate
CID 9439805

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate?
The IUPAC name of methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate (CID 100594655) is methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate?
The canonical SMILES for methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=S)NC(C(C)C)C(C)C)c1.
What is the InChIKey of methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate?
The InChIKey is GHYPPRKNUMUCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-10(2)15(11(3)4)19-17(22)18-14-9-13(16(20)21-6)8-7-12(14)5/h7-11,15H,1-6H3,(H2,18,19,22).
What are the key properties of methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate?
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate has a molecular weight of 322.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate is sourced from PubChem (CID 100594655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).