S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate

C17H22ClN5O2S — CID 118945713

IUPACS-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate
SMILESCCN(C(=O)SCC(C)C)C(=O)N(C)c1cc(-c2cccnc2)nn1Cl
InChIInChI=1S/C17H22ClN5O2S/c1-5-22(17(25)26-11-12(2)3)16(24)21(4)15-9-14(20-23(15)18)13-7-6-8-19-10-13/h6-10,12H,5,11H2,1-4H3
InChIKeyVQLLWMOFUVYSBH-UHFFFAOYSA-N
MW395.92 g/mol
LogP4.33
Rot. Bonds5

About S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate

S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate (PubChem CID 118945713) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate.

Molecular Properties

Compound NameS-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate
PubChem CID118945713
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC NameS-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate
SMILESCCN(C(=O)SCC(C)C)C(=O)N(C)c1cc(-c2cccnc2)nn1Cl
InChIInChI=1S/C17H22ClN5O2S/c1-5-22(17(25)26-11-12(2)3)16(24)21(4)15-9-14(20-23(15)18)13-7-6-8-19-10-13/h6-10,12H,5,11H2,1-4H3
InChIKeyVQLLWMOFUVYSBH-UHFFFAOYSA-N
XLogP4.33
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate
CID 90307198
2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate
CID 90359753
N-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methyl-3-pyridin-3-ylpyrazole-5-carboxamide
CID 136587890
ethyl 1-propan-2-yl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 163398875
N-methyl-N-(2-methyl-4-pyridin-3-ylimidazol-1-yl)-3-methylsulfanylbutanamide
CID 67502922
1-ethyl-3-pyridin-3-ylpyrazole-5-carbaldehyde
CID 84761337
2-(2-methylpropylsulfanyl)-1-pyridin-3-ylethanone
CID 65138190
methyl-(5-pyridin-3-yl-1H-pyrazol-3-yl)carbamic acid
CID 68709110
2-[2-(dimethylamino)ethyl]-6-pyridin-3-ylpyridazin-3-one
CID 147180179
1-(difluoromethyl)-3-pyridin-3-ylpyrazole-5-carboxamide
CID 121210823
(2-chloro-4-pyridin-3-ylimidazol-1-yl)-ethylcarbamic acid
CID 67499797
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875

Frequently Asked Questions

What is the IUPAC name of S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate?
The IUPAC name of S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate (CID 118945713) is S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate.
What is the SMILES notation for S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate?
The canonical SMILES for S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate is CCN(C(=O)SCC(C)C)C(=O)N(C)c1cc(-c2cccnc2)nn1Cl.
What is the InChIKey of S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate?
The InChIKey is VQLLWMOFUVYSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-5-22(17(25)26-11-12(2)3)16(24)21(4)15-9-14(20-23(15)18)13-7-6-8-19-10-13/h6-10,12H,5,11H2,1-4H3.
What are the key properties of S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate?
S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate has a molecular weight of 395.92 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylpropyl) N-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate is sourced from PubChem (CID 118945713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).