S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate

C16H19Cl2N5O3S2 — CID 18726466

IUPACS-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate
SMILESCCC(NC(=O)SCCOC)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H19Cl2N5O3S2/c1-3-12(19-16(25)27-8-7-26-2)13(24)9-23-21-15(20-22-23)28-14-10(17)5-4-6-11(14)18/h4-6,12H,3,7-9H2,1-2H3,(H,19,25)
InChIKeyPLAOTRIKUTZIFO-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.57
Rot. Bonds10

About S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate

S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate (PubChem CID 18726466) has the molecular formula C16H19Cl2N5O3S2 and a molecular weight of 464.40 g/mol. Its IUPAC name is S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate
PubChem CID18726466
Molecular FormulaC16H19Cl2N5O3S2
Molecular Weight464.40 g/mol
Exact Mass463.03
IUPAC NameS-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate
SMILESCCC(NC(=O)SCCOC)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H19Cl2N5O3S2/c1-3-12(19-16(25)27-8-7-26-2)13(24)9-23-21-15(20-22-23)28-14-10(17)5-4-6-11(14)18/h4-6,12H,3,7-9H2,1-2H3,(H,19,25)
InChIKeyPLAOTRIKUTZIFO-UHFFFAOYSA-N
XLogP3.57
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate?
The IUPAC name of S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate (CID 18726466) is S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate.
What is the SMILES notation for S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate?
The canonical SMILES for S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate is CCC(NC(=O)SCCOC)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1.
What is the InChIKey of S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate?
The InChIKey is PLAOTRIKUTZIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O3S2/c1-3-12(19-16(25)27-8-7-26-2)13(24)9-23-21-15(20-22-23)28-14-10(17)5-4-6-11(14)18/h4-6,12H,3,7-9H2,1-2H3,(H,19,25).
What are the key properties of S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate?
S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate has a molecular weight of 464.40 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate is sourced from PubChem (CID 18726466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).