S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate

C13H17ClFN3O3S — CID 19937161

IUPACS-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate
SMILESCC(C)Oc1cc(NC(=O)SN2CC(O)CN2)c(F)cc1Cl
InChIInChI=1S/C13H17ClFN3O3S/c1-7(2)21-12-4-11(10(15)3-9(12)14)17-13(20)22-18-6-8(19)5-16-18/h3-4,7-8,16,19H,5-6H2,1-2H3,(H,17,20)
InChIKeyCRXVFWDULYFNEP-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.63
Rot. Bonds4

About S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate

S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate (PubChem CID 19937161) has the molecular formula C13H17ClFN3O3S and a molecular weight of 349.82 g/mol. Its IUPAC name is S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate.

Molecular Properties

Compound NameS-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate
PubChem CID19937161
Molecular FormulaC13H17ClFN3O3S
Molecular Weight349.82 g/mol
Exact Mass349.07
IUPAC NameS-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate
SMILESCC(C)Oc1cc(NC(=O)SN2CC(O)CN2)c(F)cc1Cl
InChIInChI=1S/C13H17ClFN3O3S/c1-7(2)21-12-4-11(10(15)3-9(12)14)17-13(20)22-18-6-8(19)5-16-18/h3-4,7-8,16,19H,5-6H2,1-2H3,(H,17,20)
InChIKeyCRXVFWDULYFNEP-UHFFFAOYSA-N
XLogP2.63
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate?
The IUPAC name of S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate (CID 19937161) is S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate.
What is the SMILES notation for S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate?
The canonical SMILES for S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate is CC(C)Oc1cc(NC(=O)SN2CC(O)CN2)c(F)cc1Cl.
What is the InChIKey of S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate?
The InChIKey is CRXVFWDULYFNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O3S/c1-7(2)21-12-4-11(10(15)3-9(12)14)17-13(20)22-18-6-8(19)5-16-18/h3-4,7-8,16,19H,5-6H2,1-2H3,(H,17,20).
What are the key properties of S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate?
S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate has a molecular weight of 349.82 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate is sourced from PubChem (CID 19937161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).