propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate

C15H21NO3S2 — CID 3001527

IUPACpropan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCSc1ccc(NC(=S)OC(C)C)cc1C(=O)OC(C)C
InChIInChI=1S/C15H21NO3S2/c1-9(2)18-14(17)12-8-11(6-7-13(12)21-5)16-15(20)19-10(3)4/h6-10H,1-5H3,(H,16,20)
InChIKeyIGMYCPPAEIIVDP-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.10
Rot. Bonds5

About propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate

propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate (PubChem CID 3001527) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate
PubChem CID3001527
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Namepropan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCSc1ccc(NC(=S)OC(C)C)cc1C(=O)OC(C)C
InChIInChI=1S/C15H21NO3S2/c1-9(2)18-14(17)12-8-11(6-7-13(12)21-5)16-15(20)19-10(3)4/h6-10H,1-5H3,(H,16,20)
InChIKeyIGMYCPPAEIIVDP-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
CID 3001535
propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate
CID 3005976
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526512
propan-2-yl 2-methyl-5-methylsulfanylbenzoate
CID 112724210
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
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 42972240
5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide
CID 4604381
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
propan-2-yl 3-(carbamothioylamino)benzoate
CID 82030676
propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate
CID 57044523
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735820

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate?
The IUPAC name of propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate (CID 3001527) is propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate.
What is the SMILES notation for propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate?
The canonical SMILES for propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate is CSc1ccc(NC(=S)OC(C)C)cc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate?
The InChIKey is IGMYCPPAEIIVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-9(2)18-14(17)12-8-11(6-7-13(12)21-5)16-15(20)19-10(3)4/h6-10H,1-5H3,(H,16,20).
What are the key properties of propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate?
propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate has a molecular weight of 327.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate is sourced from PubChem (CID 3001527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).