ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate

C17H23ClFN3O3S — CID 88731689

IUPACethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate
SMILESCCOC(=O)C1CCCNN1C(=S)Nc1cc(OC(C)C)c(Cl)cc1F
InChIInChI=1S/C17H23ClFN3O3S/c1-4-24-16(23)14-6-5-7-20-22(14)17(26)21-13-9-15(25-10(2)3)11(18)8-12(13)19/h8-10,14,20H,4-7H2,1-3H3,(H,21,26)
InChIKeyJPVSHKINVCYCLF-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.50
Rot. Bonds5

About ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate

ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate (PubChem CID 88731689) has the molecular formula C17H23ClFN3O3S and a molecular weight of 403.91 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate
PubChem CID88731689
Molecular FormulaC17H23ClFN3O3S
Molecular Weight403.91 g/mol
Exact Mass403.11
IUPAC Nameethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate
SMILESCCOC(=O)C1CCCNN1C(=S)Nc1cc(OC(C)C)c(Cl)cc1F
InChIInChI=1S/C17H23ClFN3O3S/c1-4-24-16(23)14-6-5-7-20-22(14)17(26)21-13-9-15(25-10(2)3)11(18)8-12(13)19/h8-10,14,20H,4-7H2,1-3H3,(H,21,26)
InChIKeyJPVSHKINVCYCLF-UHFFFAOYSA-N
XLogP3.50
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride
CID 110188384
ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 15589898
S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate
CID 19937161
1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea
CID 70421486
ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 15078084
1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea
CID 110192966
pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate
CID 14622846
1-(2-methyl-1,3-dioxolan-2-yl)ethyl N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamate
CID 171985155
ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate
CID 54135165
ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate
CID 56690670
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate (CID 88731689) is ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate is CCOC(=O)C1CCCNN1C(=S)Nc1cc(OC(C)C)c(Cl)cc1F.
What is the InChIKey of ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate?
The InChIKey is JPVSHKINVCYCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O3S/c1-4-24-16(23)14-6-5-7-20-22(14)17(26)21-13-9-15(25-10(2)3)11(18)8-12(13)19/h8-10,14,20H,4-7H2,1-3H3,(H,21,26).
What are the key properties of ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate?
ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate is sourced from PubChem (CID 88731689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).