S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate

C18H37FN2O5S — CID 166118245

IUPACS-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate
SMILESCSC(=O)NCC(F)C(C)(C)OCCOCCOCCOCCNC(C)C
InChIInChI=1S/C18H37FN2O5S/c1-15(2)20-6-7-23-8-9-24-10-11-25-12-13-26-18(3,4)16(19)14-21-17(22)27-5/h15-16,20H,6-14H2,1-5H3,(H,21,22)
InChIKeyXIAACLWRVOTBSV-UHFFFAOYSA-N
MW412.57 g/mol
LogP2.24
Rot. Bonds17

About S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate

S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate (PubChem CID 166118245) has the molecular formula C18H37FN2O5S and a molecular weight of 412.57 g/mol. Its IUPAC name is S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate
PubChem CID166118245
Molecular FormulaC18H37FN2O5S
Molecular Weight412.57 g/mol
Exact Mass412.24
IUPAC NameS-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate
SMILESCSC(=O)NCC(F)C(C)(C)OCCOCCOCCOCCNC(C)C
InChIInChI=1S/C18H37FN2O5S/c1-15(2)20-6-7-23-8-9-24-10-11-25-12-13-26-18(3,4)16(19)14-21-17(22)27-5/h15-16,20H,6-14H2,1-5H3,(H,21,22)
InChIKeyXIAACLWRVOTBSV-UHFFFAOYSA-N
XLogP2.24
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethylamino]ethoxy]ethoxy]butyl]propanamide
CID 155750887
2-[2-[2-[2-[3-fluoro-2-methyl-4-(methylsulfanylcarbonylamino)butan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl-methylazanide;yttrium
CID 156794537
N-[2-fluoro-3-methyl-3-[2-[2-[2-(1-sulfanylethylamino)ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide
CID 167191784
N-[2-fluoro-3-methyl-3-[2-oxo-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylamino]ethoxy]butyl]propanamide
CID 170005351
ethane;N-[2-fluoro-3-methyl-3-[2-[2-(methylamino)ethoxy]ethoxy]butyl]acetamide
CID 142623147
N-[2-[2-[2-[2-[2-(1-fluoro-2-methylpropan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine
CID 156802607
3,3-dimethyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 167271345
2-methyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727258
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326
N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]acetamide
CID 153390666
2-ethyl-N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]pentanamide
CID 170007769
2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide
CID 170061578

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate?
The IUPAC name of S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate (CID 166118245) is S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate.
What is the SMILES notation for S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate?
The canonical SMILES for S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate is CSC(=O)NCC(F)C(C)(C)OCCOCCOCCOCCNC(C)C.
What is the InChIKey of S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate?
The InChIKey is XIAACLWRVOTBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37FN2O5S/c1-15(2)20-6-7-23-8-9-24-10-11-25-12-13-26-18(3,4)16(19)14-21-17(22)27-5/h15-16,20H,6-14H2,1-5H3,(H,21,22).
What are the key properties of S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate?
S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate has a molecular weight of 412.57 g/mol, XLogP of 2.24, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate is sourced from PubChem (CID 166118245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).