2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate

C19H23ClN2O2S — CID 3000888

IUPAC2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate
SMILESCC(C)C(OC(=O)c1cc(NC(=S)c2ccc[nH]2)ccc1Cl)C(C)C
InChIInChI=1S/C19H23ClN2O2S/c1-11(2)17(12(3)4)24-19(23)14-10-13(7-8-15(14)20)22-18(25)16-6-5-9-21-16/h5-12,17,21H,1-4H3,(H,22,25)
InChIKeyLZPLBFJVPYQQMQ-UHFFFAOYSA-N
MW378.93 g/mol
LogP5.29
Rot. Bonds6

About 2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate

2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate (PubChem CID 3000888) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate
PubChem CID3000888
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate
SMILESCC(C)C(OC(=O)c1cc(NC(=S)c2ccc[nH]2)ccc1Cl)C(C)C
InChIInChI=1S/C19H23ClN2O2S/c1-11(2)17(12(3)4)24-19(23)14-10-13(7-8-15(14)20)22-18(25)16-6-5-9-21-16/h5-12,17,21H,1-4H3,(H,22,25)
InChIKeyLZPLBFJVPYQQMQ-UHFFFAOYSA-N
XLogP5.29
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.93
LogP ≤ 55.29
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

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545630
propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate
CID 3000992
propan-2-yl 5-[(2-bromobenzoyl)amino]-2-chlorobenzoate
CID 507322
propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate
CID 3005976
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548513
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310800
2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
CID 3001535
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 134003465
[4-[(4-chloro-3-methylphenyl)carbamoyl]phenyl]methyl 1H-pyrrole-2-carboxylate
CID 8548996
propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate
CID 57044523
[(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate
CID 96524520

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate?
The IUPAC name of 2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate (CID 3000888) is 2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate is CC(C)C(OC(=O)c1cc(NC(=S)c2ccc[nH]2)ccc1Cl)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate?
The InChIKey is LZPLBFJVPYQQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-11(2)17(12(3)4)24-19(23)14-10-13(7-8-15(14)20)22-18(25)16-6-5-9-21-16/h5-12,17,21H,1-4H3,(H,22,25).
What are the key properties of 2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate?
2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate has a molecular weight of 378.93 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl 2-chloro-5-(1H-pyrrole-2-carbothioylamino)benzoate is sourced from PubChem (CID 3000888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).