methyl 3-(dihexylcarbamothioylamino)benzoate

C21H34N2O2S — CID 4001318

IUPACmethyl 3-(dihexylcarbamothioylamino)benzoate
SMILESCCCCCCN(CCCCCC)C(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C21H34N2O2S/c1-4-6-8-10-15-23(16-11-9-7-5-2)21(26)22-19-14-12-13-18(17-19)20(24)25-3/h12-14,17H,4-11,15-16H2,1-3H3,(H,22,26)
InChIKeyGOTQAYCCKUGLMP-UHFFFAOYSA-N
MW378.58 g/mol
LogP5.63
Rot. Bonds12

About methyl 3-(dihexylcarbamothioylamino)benzoate

methyl 3-(dihexylcarbamothioylamino)benzoate (PubChem CID 4001318) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is methyl 3-(dihexylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(dihexylcarbamothioylamino)benzoate
PubChem CID4001318
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Namemethyl 3-(dihexylcarbamothioylamino)benzoate
SMILESCCCCCCN(CCCCCC)C(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C21H34N2O2S/c1-4-6-8-10-15-23(16-11-9-7-5-2)21(26)22-19-14-12-13-18(17-19)20(24)25-3/h12-14,17H,4-11,15-16H2,1-3H3,(H,22,26)
InChIKeyGOTQAYCCKUGLMP-UHFFFAOYSA-N
XLogP5.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(decanoylamino)benzoate
CID 142485980
3-(3-fluorophenyl)-1,1-dihexylthiourea
CID 19653368
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
CID 109056644
methyl 3-[3-(pentylamino)propanoylamino]benzoate
CID 109032285
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
3-(4-acetylphenyl)-1,1-dipentylthiourea
CID 19653315
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
3-(3-acetylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119299
methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966429

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dihexylcarbamothioylamino)benzoate?
The IUPAC name of methyl 3-(dihexylcarbamothioylamino)benzoate (CID 4001318) is methyl 3-(dihexylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 3-(dihexylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 3-(dihexylcarbamothioylamino)benzoate is CCCCCCN(CCCCCC)C(=S)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(dihexylcarbamothioylamino)benzoate?
The InChIKey is GOTQAYCCKUGLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-4-6-8-10-15-23(16-11-9-7-5-2)21(26)22-19-14-12-13-18(17-19)20(24)25-3/h12-14,17H,4-11,15-16H2,1-3H3,(H,22,26).
What are the key properties of methyl 3-(dihexylcarbamothioylamino)benzoate?
methyl 3-(dihexylcarbamothioylamino)benzoate has a molecular weight of 378.58 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dihexylcarbamothioylamino)benzoate is sourced from PubChem (CID 4001318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).