S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate

C18H25N5O2S — CID 90307198

IUPACS-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate
SMILESCCN(C(=O)SCC(C)C)C(=O)N(C)c1cc(-c2cccnc2)nn1C
InChIInChI=1S/C18H25N5O2S/c1-6-23(18(25)26-12-13(2)3)17(24)21(4)16-10-15(20-22(16)5)14-8-7-9-19-11-14/h7-11,13H,6,12H2,1-5H3
InChIKeyQEOODXNSOLJYCJ-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.87
Rot. Bonds5

About S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate

S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate (PubChem CID 90307198) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate.

Molecular Properties

Compound NameS-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate
PubChem CID90307198
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC NameS-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate
SMILESCCN(C(=O)SCC(C)C)C(=O)N(C)c1cc(-c2cccnc2)nn1C
InChIInChI=1S/C18H25N5O2S/c1-6-23(18(25)26-12-13(2)3)17(24)21(4)16-10-15(20-22(16)5)14-8-7-9-19-11-14/h7-11,13H,6,12H2,1-5H3
InChIKeyQEOODXNSOLJYCJ-UHFFFAOYSA-N
XLogP3.87
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.87
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-[(1-chloro-3-pyridin-3-ylpyrazol-5-yl)-methylcarbamoyl]-N-ethylcarbamothioate
CID 118945713
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
2-[2-(dimethylamino)ethyl]-6-pyridin-3-ylpyridazin-3-one
CID 147180179
3-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine
CID 175118764
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
1-methyl-N-[(1R,2R)-2-methylcyclopropyl]-3-pyridin-3-ylpyrazole-5-carboxamide
CID 138029000
2-(2-methylpropylsulfanyl)-1-pyridin-3-ylethanone
CID 65138190
5-[2-(dimethylamino)ethyl]-2-pyridin-3-ylpyrazolo[1,5-a]pyrazin-4-one
CID 171146201
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875

Frequently Asked Questions

What is the IUPAC name of S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate?
The IUPAC name of S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate (CID 90307198) is S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate.
What is the SMILES notation for S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate?
The canonical SMILES for S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate is CCN(C(=O)SCC(C)C)C(=O)N(C)c1cc(-c2cccnc2)nn1C.
What is the InChIKey of S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate?
The InChIKey is QEOODXNSOLJYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-6-23(18(25)26-12-13(2)3)17(24)21(4)16-10-15(20-22(16)5)14-8-7-9-19-11-14/h7-11,13H,6,12H2,1-5H3.
What are the key properties of S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate?
S-(2-methylpropyl) N-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate has a molecular weight of 375.50 g/mol, XLogP of 3.87, 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-ethyl-N-[methyl-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamoyl]carbamothioate is sourced from PubChem (CID 90307198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).