2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

C16H24ClNO3SSi — CID 3001535

IUPAC2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OCC[Si](C)(C)C)c1
InChIInChI=1S/C16H24ClNO3SSi/c1-11(2)21-16(22)18-12-6-7-14(17)13(10-12)15(19)20-8-9-23(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,18,22)
InChIKeyQTSAVFNFUSSLKN-UHFFFAOYSA-N
MW373.98 g/mol
LogP4.96
Rot. Bonds6

About 2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (PubChem CID 3001535) has the molecular formula C16H24ClNO3SSi and a molecular weight of 373.98 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
PubChem CID3001535
Molecular FormulaC16H24ClNO3SSi
Molecular Weight373.98 g/mol
Exact Mass373.09
IUPAC Name2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OCC[Si](C)(C)C)c1
InChIInChI=1S/C16H24ClNO3SSi/c1-11(2)21-16(22)18-12-6-7-14(17)13(10-12)15(19)20-8-9-23(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,18,22)
InChIKeyQTSAVFNFUSSLKN-UHFFFAOYSA-N
XLogP4.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.98
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate
CID 3005976
propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate
CID 3001527
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
propan-2-yl 2-chloro-5-[[2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]acetyl]amino]benzoate
CID 50974626
propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate
CID 57044523
propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate
CID 3000992
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 47064806
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
propan-2-yl 5-[(2-bromobenzoyl)amino]-2-chlorobenzoate
CID 507322
methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100680536

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The IUPAC name of 2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (CID 3001535) is 2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The canonical SMILES for 2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is CC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OCC[Si](C)(C)C)c1.
What is the InChIKey of 2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The InChIKey is QTSAVFNFUSSLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3SSi/c1-11(2)21-16(22)18-12-6-7-14(17)13(10-12)15(19)20-8-9-23(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,18,22).
What are the key properties of 2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate has a molecular weight of 373.98 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is sourced from PubChem (CID 3001535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).