O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate

C23H28ClF3N6O3S2 — CID 158192732

IUPACO-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate
SMILESCCOC(=S)Cl.CCOC(=S)Nc1cc(Nc2ncc3c(n2)N(C(C)C)CC(=O)N3C)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N6O2S.C3H5ClOS/c1-5-31-19(32)26-14-7-12(20(21,22)23)6-13(8-14)25-18-24-9-15-17(27-18)29(11(2)3)10-16(30)28(15)4;1-2-5-3(4)6/h6-9,11H,5,10H2,1-4H3,(H,26,32)(H,24,25,27);2H2,1H3
InChIKeyFZYRKXVWPBAJJS-UHFFFAOYSA-N
MW593.10 g/mol
LogP5.71
Rot. Bonds6

About O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate

O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 158192732) has the molecular formula C23H28ClF3N6O3S2 and a molecular weight of 593.10 g/mol. Its IUPAC name is O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameO-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate
PubChem CID158192732
Molecular FormulaC23H28ClF3N6O3S2
Molecular Weight593.10 g/mol
Exact Mass592.13
IUPAC NameO-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate
SMILESCCOC(=S)Cl.CCOC(=S)Nc1cc(Nc2ncc3c(n2)N(C(C)C)CC(=O)N3C)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N6O2S.C3H5ClOS/c1-5-31-19(32)26-14-7-12(20(21,22)23)6-13(8-14)25-18-24-9-15-17(27-18)29(11(2)3)10-16(30)28(15)4;1-2-5-3(4)6/h6-9,11H,5,10H2,1-4H3,(H,26,32)(H,24,25,27);2H2,1H3
InChIKeyFZYRKXVWPBAJJS-UHFFFAOYSA-N
XLogP5.71
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate (CID 158192732) is O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate.
What is the SMILES notation for O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate is CCOC(=S)Cl.CCOC(=S)Nc1cc(Nc2ncc3c(n2)N(C(C)C)CC(=O)N3C)cc(C(F)(F)F)c1.
What is the InChIKey of O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is FZYRKXVWPBAJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2S.C3H5ClOS/c1-5-31-19(32)26-14-7-12(20(21,22)23)6-13(8-14)25-18-24-9-15-17(27-18)29(11(2)3)10-16(30)28(15)4;1-2-5-3(4)6/h6-9,11H,5,10H2,1-4H3,(H,26,32)(H,24,25,27);2H2,1H3.
What are the key properties of O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate?
O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 593.10 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 158192732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).