S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

C19H17BrN4O2S — CID 56579674

IUPACS-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1NC(=O)c1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-23(2)19(26)27-17-6-4-3-5-16(17)22-18(25)13-7-9-15(10-8-13)24-12-14(20)11-21-24/h3-12H,1-2H3,(H,22,25)
InChIKeyAVLQDQCHXXJVIH-UHFFFAOYSA-N
MW445.34 g/mol
LogP4.66
Rot. Bonds4

About S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56579674) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56579674
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC NameS-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1NC(=O)c1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-23(2)19(26)27-17-6-4-3-5-16(17)22-18(25)13-7-9-15(10-8-13)24-12-14(20)11-21-24/h3-12H,1-2H3,(H,22,25)
InChIKeyAVLQDQCHXXJVIH-UHFFFAOYSA-N
XLogP4.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromopyrazol-1-yl)-N-[2-(methoxymethyl)phenyl]benzamide
CID 55780337
S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576626
4-(4-bromopyrazol-1-yl)-N-methylbenzamide
CID 47027650
4-(4-bromopyrazol-1-yl)-N-[6-(dimethylamino)-3-pyridinyl]benzamide
CID 46602048
4-(4-bromopyrazol-1-yl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32609396
4-(4-bromopyrazol-1-yl)-N-(2-methyl-4-propan-2-yloxyphenyl)benzamide
CID 55887942
N-[2-(4-bromopyrazol-1-yl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 55764650
4-(4-bromopyrazol-1-yl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 38761795
4-(4-bromopyrazol-1-yl)-N-(4-methoxyphenyl)benzamide
CID 38761721
4-(4-bromopyrazol-1-yl)-N-(1-pyridin-2-ylethyl)benzamide
CID 55629173
N-[2-(4-bromopyrazol-1-yl)phenyl]-4-(methylsulfonylmethyl)benzamide
CID 55699242
4-(4-bromopyrazol-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 35697497

Frequently Asked Questions

What is the IUPAC name of S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56579674) is S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccccc1NC(=O)c1ccc(-n2cc(Br)cn2)cc1.
What is the InChIKey of S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is AVLQDQCHXXJVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-23(2)19(26)27-17-6-4-3-5-16(17)22-18(25)13-7-9-15(10-8-13)24-12-14(20)11-21-24/h3-12H,1-2H3,(H,22,25).
What are the key properties of S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 445.34 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56579674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).