S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate

C13H14ClN3OS — CID 118409270

IUPACS-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate
SMILESCc1ccnn1-c1ccc(SC(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C13H14ClN3OS/c1-9-6-7-15-17(9)10-4-5-12(11(14)8-10)19-13(18)16(2)3/h4-8H,1-3H3
InChIKeyGAJLMMVAKSKWEF-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.61
Rot. Bonds2

About S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate

S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 118409270) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate
PubChem CID118409270
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC NameS-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate
SMILESCc1ccnn1-c1ccc(SC(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C13H14ClN3OS/c1-9-6-7-15-17(9)10-4-5-12(11(14)8-10)19-13(18)16(2)3/h4-8H,1-3H3
InChIKeyGAJLMMVAKSKWEF-UHFFFAOYSA-N
XLogP3.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.61
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-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate (CID 118409270) is S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate is Cc1ccnn1-c1ccc(SC(=O)N(C)C)c(Cl)c1.
What is the InChIKey of S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is GAJLMMVAKSKWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-9-6-7-15-17(9)10-4-5-12(11(14)8-10)19-13(18)16(2)3/h4-8H,1-3H3.
What are the key properties of S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate?
S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 295.80 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-chloro-4-(5-methylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 118409270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).