N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide

C13H12N4O2S — CID 102921815

IUPACN-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide
SMILESNC(=S)COc1ccc(NC(=O)c2cncnc2)cc1
InChIInChI=1S/C13H12N4O2S/c14-12(20)7-19-11-3-1-10(2-4-11)17-13(18)9-5-15-8-16-6-9/h1-6,8H,7H2,(H2,14,20)(H,17,18)
InChIKeyIIMYPXDXVKQYPK-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.39
Rot. Bonds5

About N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide

N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide (PubChem CID 102921815) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide
PubChem CID102921815
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC NameN-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide
SMILESNC(=S)COc1ccc(NC(=O)c2cncnc2)cc1
InChIInChI=1S/C13H12N4O2S/c14-12(20)7-19-11-3-1-10(2-4-11)17-13(18)9-5-15-8-16-6-9/h1-6,8H,7H2,(H2,14,20)(H,17,18)
InChIKeyIIMYPXDXVKQYPK-UHFFFAOYSA-N
XLogP1.39
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.39
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-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide
CID 102922503
N-(4-aminophenyl)pyrimidine-5-carboxamide
CID 102921228
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 66158522
N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 160971562
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylthiophene-3-carboxamide
CID 79802455
N-[4-(2-amino-2-oxoethoxy)phenyl]-6-bromopyridine-3-carboxamide
CID 66464099
propyl 4-(pyrimidine-5-carbonylamino)benzoate
CID 104625950
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]cyclohexanecarboxamide
CID 43369242
N-(4-acetylphenyl)pyrimidine-5-carboxamide
CID 110466848
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methoxythiophene-2-carboxamide
CID 81121383
N-[4-(2-hydroxyethyl)phenyl]pyrimidine-5-carboxamide
CID 104627400
2-(4-pyrimidin-5-ylphenoxy)acetamide
CID 154238696

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide (CID 102921815) is N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide is NC(=S)COc1ccc(NC(=O)c2cncnc2)cc1.
What is the InChIKey of N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide?
The InChIKey is IIMYPXDXVKQYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-12(20)7-19-11-3-1-10(2-4-11)17-13(18)9-5-15-8-16-6-9/h1-6,8H,7H2,(H2,14,20)(H,17,18).
What are the key properties of N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide?
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide has a molecular weight of 288.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102921815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).