S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate

C21H23N5O2S — CID 56579701

IUPACS-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCC(C)c1c(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)cnn1-c1ccccn1
InChIInChI=1S/C21H23N5O2S/c1-14(2)19-17(13-23-26(19)18-7-5-6-12-22-18)20(27)24-15-8-10-16(11-9-15)29-21(28)25(3)4/h5-14H,1-4H3,(H,24,27)
InChIKeyBJVDTBWIULPOAU-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.42
Rot. Bonds5

About S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56579701) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56579701
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameS-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCC(C)c1c(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)cnn1-c1ccccn1
InChIInChI=1S/C21H23N5O2S/c1-14(2)19-17(13-23-26(19)18-7-5-6-12-22-18)20(27)24-15-8-10-16(11-9-15)29-21(28)25(3)4/h5-14H,1-4H3,(H,24,27)
InChIKeyBJVDTBWIULPOAU-UHFFFAOYSA-N
XLogP4.42
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)-3-methylphenyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55672662
N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 56583372
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 46427415
N-(5-cyclopropyl-1H-imidazol-2-yl)-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 126808071
N-(4-propan-2-ylphenyl)-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 39892892
N-cyclopent-3-en-1-yl-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 126813900
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55666499
N-(5-chloro-1-methylpyrazol-4-yl)-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 126834415
5-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 46546318
N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55971679
N-(8-methylquinolin-5-yl)-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55670870
ethyl N-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]carbamate
CID 46429270

Frequently Asked Questions

What is the IUPAC name of S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate (CID 56579701) is S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate is CC(C)c1c(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)cnn1-c1ccccn1.
What is the InChIKey of S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is BJVDTBWIULPOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-14(2)19-17(13-23-26(19)18-7-5-6-12-22-18)20(27)24-15-8-10-16(11-9-15)29-21(28)25(3)4/h5-14H,1-4H3,(H,24,27).
What are the key properties of S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 409.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56579701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).