S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate

C16H23BrN4O2S — CID 134007869

IUPACS-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCC(C)C1NNC(C(=O)Nc2ccccc2SC(=O)N(C)C)C1Br
InChIInChI=1S/C16H23BrN4O2S/c1-9(2)13-12(17)14(20-19-13)15(22)18-10-7-5-6-8-11(10)24-16(23)21(3)4/h5-9,12-14,19-20H,1-4H3,(H,18,22)
InChIKeyVKBXXCOEXXQEPK-UHFFFAOYSA-N
MW415.36 g/mol
LogP2.66
Rot. Bonds4

About S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 134007869) has the molecular formula C16H23BrN4O2S and a molecular weight of 415.36 g/mol. Its IUPAC name is S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID134007869
Molecular FormulaC16H23BrN4O2S
Molecular Weight415.36 g/mol
Exact Mass414.07
IUPAC NameS-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCC(C)C1NNC(C(=O)Nc2ccccc2SC(=O)N(C)C)C1Br
InChIInChI=1S/C16H23BrN4O2S/c1-9(2)13-12(17)14(20-19-13)15(22)18-10-7-5-6-8-11(10)24-16(23)21(3)4/h5-9,12-14,19-20H,1-4H3,(H,18,22)
InChIKeyVKBXXCOEXXQEPK-UHFFFAOYSA-N
XLogP2.66
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate (CID 134007869) is S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate is CC(C)C1NNC(C(=O)Nc2ccccc2SC(=O)N(C)C)C1Br.
What is the InChIKey of S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is VKBXXCOEXXQEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2S/c1-9(2)13-12(17)14(20-19-13)15(22)18-10-7-5-6-8-11(10)24-16(23)21(3)4/h5-9,12-14,19-20H,1-4H3,(H,18,22).
What are the key properties of S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 415.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(4-bromo-5-propan-2-ylpyrazolidine-3-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 134007869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).