tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate

C24H33FN6O2S — CID 18933305

IUPACtert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate
SMILESCn1c(N)c(C#N)/c(=N/CCCCCN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)n(C)c1=S
InChIInChI=1S/C24H33FN6O2S/c1-24(2,3)33-23(32)31(16-17-9-11-18(25)12-10-17)14-8-6-7-13-28-21-19(15-26)20(27)29(4)22(34)30(21)5/h9-12H,6-8,13-14,16,27H2,1-5H3/b28-21-
InChIKeyKXDGSISUIXWDJV-HFTWOUSFSA-N
MW488.63 g/mol
LogP4.19
Rot. Bonds8

About tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate

tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 18933305) has the molecular formula C24H33FN6O2S and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID18933305
Molecular FormulaC24H33FN6O2S
Molecular Weight488.63 g/mol
Exact Mass488.24
IUPAC Nametert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate
SMILESCn1c(N)c(C#N)/c(=N/CCCCCN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)n(C)c1=S
InChIInChI=1S/C24H33FN6O2S/c1-24(2,3)33-23(32)31(16-17-9-11-18(25)12-10-17)14-8-6-7-13-28-21-19(15-26)20(27)29(4)22(34)30(21)5/h9-12H,6-8,13-14,16,27H2,1-5H3/b28-21-
InChIKeyKXDGSISUIXWDJV-HFTWOUSFSA-N
XLogP4.19
TPSA101.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate (CID 18933305) is tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate is Cn1c(N)c(C#N)/c(=N/CCCCCN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)n(C)c1=S.
What is the InChIKey of tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is KXDGSISUIXWDJV-HFTWOUSFSA-N. The full InChI is InChI=1S/C24H33FN6O2S/c1-24(2,3)33-23(32)31(16-17-9-11-18(25)12-10-17)14-8-6-7-13-28-21-19(15-26)20(27)29(4)22(34)30(21)5/h9-12H,6-8,13-14,16,27H2,1-5H3/b28-21-.
What are the key properties of tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 18933305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).