ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate

C15H21ClN2O2S — CID 100609315

IUPACethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cc(NC(=S)NCCC(C)C)ccc1Cl
InChIInChI=1S/C15H21ClN2O2S/c1-4-20-14(19)12-9-11(5-6-13(12)16)18-15(21)17-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,21)
InChIKeySMWTVQVYODMLTO-UHFFFAOYSA-N
MW328.87 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate

ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate (PubChem CID 100609315) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
PubChem CID100609315
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Nameethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cc(NC(=S)NCCC(C)C)ccc1Cl
InChIInChI=1S/C15H21ClN2O2S/c1-4-20-14(19)12-9-11(5-6-13(12)16)18-15(21)17-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,21)
InChIKeySMWTVQVYODMLTO-UHFFFAOYSA-N
XLogP3.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 53.85
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

ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806
ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
ethyl 2-chloro-5-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754615
ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770740
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate
CID 100731504
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100666887
ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580396
ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 47064806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate (CID 100609315) is ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate is CCOC(=O)c1cc(NC(=S)NCCC(C)C)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate?
The InChIKey is SMWTVQVYODMLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-4-20-14(19)12-9-11(5-6-13(12)16)18-15(21)17-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,21).
What are the key properties of ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate?
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate has a molecular weight of 328.87 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate is sourced from PubChem (CID 100609315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).