S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate

C17H22ClN5O2S — CID 118023858

IUPACS-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate
SMILESCCC(SC(N)=O)C(C)C(=O)N(CC)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H22ClN5O2S/c1-4-14(26-17(19)25)11(3)16(24)22(5-2)13-10-23(21-15(13)18)12-7-6-8-20-9-12/h6-11,14H,4-5H2,1-3H3,(H2,19,25)
InChIKeyTUVYWXFMQHXNLD-UHFFFAOYSA-N
MW395.92 g/mol
LogP3.50
Rot. Bonds7

About S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate

S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate (PubChem CID 118023858) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate.

Molecular Properties

Compound NameS-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate
PubChem CID118023858
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC NameS-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate
SMILESCCC(SC(N)=O)C(C)C(=O)N(CC)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H22ClN5O2S/c1-4-14(26-17(19)25)11(3)16(24)22(5-2)13-10-23(21-15(13)18)12-7-6-8-20-9-12/h6-11,14H,4-5H2,1-3H3,(H2,19,25)
InChIKeyTUVYWXFMQHXNLD-UHFFFAOYSA-N
XLogP3.50
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 53.50
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-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-[dimethylcarbamoyl(methyl)amino]-N-ethylpropanamide
CID 118023159
2-(4-chlorophenyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide
CID 69260729
N-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxopropan-2-yl]-3,3,3-trifluoro-N-methylpropanamide
CID 118023677
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-N-(2-methyl-3-methylsulfanylpropanoyl)-3-methylsulfanylpropanamide
CID 90359861
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanyl-N-propylpropanamide
CID 129156294
2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate
CID 67500537
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
CID 123277810
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-phenylsulfanylprop-2-enamide
CID 123903627
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-N'-ethyl-N-methylbutanediamide
CID 118022786
(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid
CID 118897497
[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
CID 118023775
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-ethyl-3-sulfanylpropanamide
CID 118021798

Frequently Asked Questions

What is the IUPAC name of S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate?
The IUPAC name of S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate (CID 118023858) is S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate.
What is the SMILES notation for S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate?
The canonical SMILES for S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate is CCC(SC(N)=O)C(C)C(=O)N(CC)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate?
The InChIKey is TUVYWXFMQHXNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-4-14(26-17(19)25)11(3)16(24)22(5-2)13-10-23(21-15(13)18)12-7-6-8-20-9-12/h6-11,14H,4-5H2,1-3H3,(H2,19,25).
What are the key properties of S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate?
S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate has a molecular weight of 395.92 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate is sourced from PubChem (CID 118023858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).