S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate

C15H18ClN3OS — CID 118409308

IUPACS-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(-c2nn(C)c(Cl)c2C)ccc1SC(=O)N(C)C
InChIInChI=1S/C15H18ClN3OS/c1-9-8-11(13-10(2)14(16)19(5)17-13)6-7-12(9)21-15(20)18(3)4/h6-8H,1-5H3
InChIKeyHNZWADDEMUZSTB-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.13
Rot. Bonds2

About S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate

S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate (PubChem CID 118409308) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate
PubChem CID118409308
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC NameS-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(-c2nn(C)c(Cl)c2C)ccc1SC(=O)N(C)C
InChIInChI=1S/C15H18ClN3OS/c1-9-8-11(13-10(2)14(16)19(5)17-13)6-7-12(9)21-15(20)18(3)4/h6-8H,1-5H3
InChIKeyHNZWADDEMUZSTB-UHFFFAOYSA-N
XLogP4.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.13
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-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate (CID 118409308) is S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate is Cc1cc(-c2nn(C)c(Cl)c2C)ccc1SC(=O)N(C)C.
What is the InChIKey of S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate?
The InChIKey is HNZWADDEMUZSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-9-8-11(13-10(2)14(16)19(5)17-13)6-7-12(9)21-15(20)18(3)4/h6-8H,1-5H3.
What are the key properties of S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate?
S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate has a molecular weight of 323.85 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 118409308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).