S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate

C23H23FN4O2S — CID 56579927

IUPACS-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)Nc1ccccc1SC(=O)N(C)C
InChIInChI=1S/C23H23FN4O2S/c1-15-19(16(2)28(26-15)18-11-9-17(24)10-12-18)13-14-22(29)25-20-7-5-6-8-21(20)31-23(30)27(3)4/h5-14H,1-4H3,(H,25,29)/b14-13+
InChIKeyMBMVDQLGGVGMQQ-BUHFOSPRSA-N
MW438.53 g/mol
LogP5.05
Rot. Bonds5

About S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56579927) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56579927
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC NameS-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)Nc1ccccc1SC(=O)N(C)C
InChIInChI=1S/C23H23FN4O2S/c1-15-19(16(2)28(26-15)18-11-9-17(24)10-12-18)13-14-22(29)25-20-7-5-6-8-21(20)31-23(30)27(3)4/h5-14H,1-4H3,(H,25,29)/b14-13+
InChIKeyMBMVDQLGGVGMQQ-BUHFOSPRSA-N
XLogP5.05
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 52653662
(E)-N-[2-(difluoromethoxy)phenyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26894983
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
(E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 8763394
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110886170
3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide
CID 30486986

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56579927) is S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)Nc1ccccc1SC(=O)N(C)C.
What is the InChIKey of S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is MBMVDQLGGVGMQQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-15-19(16(2)28(26-15)18-11-9-17(24)10-12-18)13-14-22(29)25-20-7-5-6-8-21(20)31-23(30)27(3)4/h5-14H,1-4H3,(H,25,29)/b14-13+.
What are the key properties of S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 438.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56579927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).