S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate

C16H21N3OS — CID 118409311

IUPACS-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1SC(=O)N(C)C
InChIInChI=1S/C16H21N3OS/c1-10-9-14(19-13(4)11(2)12(3)17-19)7-8-15(10)21-16(20)18(5)6/h7-9H,1-6H3
InChIKeyIDRLHRCMQBUKCO-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.88
Rot. Bonds2

About S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate

S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 118409311) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate
PubChem CID118409311
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameS-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1SC(=O)N(C)C
InChIInChI=1S/C16H21N3OS/c1-10-9-14(19-13(4)11(2)12(3)17-19)7-8-15(10)21-16(20)18(5)6/h7-9H,1-6H3
InChIKeyIDRLHRCMQBUKCO-UHFFFAOYSA-N
XLogP3.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate (CID 118409311) is S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate is Cc1cc(-n2nc(C)c(C)c2C)ccc1SC(=O)N(C)C.
What is the InChIKey of S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is IDRLHRCMQBUKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10-9-14(19-13(4)11(2)12(3)17-19)7-8-15(10)21-16(20)18(5)6/h7-9H,1-6H3.
What are the key properties of S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate?
S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 303.43 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 118409311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).