methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate

C21H26N2O2S — CID 133218117

IUPACmethyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NC(c2ccccc2C)C(C)C)c1
InChIInChI=1S/C21H26N2O2S/c1-13(2)19(17-9-7-6-8-14(17)3)23-21(26)22-18-12-16(20(24)25-5)11-10-15(18)4/h6-13,19H,1-5H3,(H2,22,23,26)
InChIKeyGBKVGMALSYTIGA-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.77
Rot. Bonds5

About methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate

methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate (PubChem CID 133218117) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
PubChem CID133218117
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Namemethyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NC(c2ccccc2C)C(C)C)c1
InChIInChI=1S/C21H26N2O2S/c1-13(2)19(17-9-7-6-8-14(17)3)23-21(26)22-18-12-16(20(24)25-5)11-10-15(18)4/h6-13,19H,1-5H3,(H2,22,23,26)
InChIKeyGBKVGMALSYTIGA-UHFFFAOYSA-N
XLogP4.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
methyl 4-chloro-3-[[(R)-(2-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100658976
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate
CID 9378144
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate (CID 133218117) is methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate is COC(=O)c1ccc(C)c(NC(=S)NC(c2ccccc2C)C(C)C)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate?
The InChIKey is GBKVGMALSYTIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-13(2)19(17-9-7-6-8-14(17)3)23-21(26)22-18-12-16(20(24)25-5)11-10-15(18)4/h6-13,19H,1-5H3,(H2,22,23,26).
What are the key properties of methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate?
methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate has a molecular weight of 370.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate is sourced from PubChem (CID 133218117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).