4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide

C14H15N7OS — CID 123511231

IUPAC4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILES[H]/N=C/C/N=N/c1cccc(Nc2nc(SC)ncc2C(N)=O)c1
InChIInChI=1S/C14H15N7OS/c1-23-14-17-8-11(12(16)22)13(20-14)19-9-3-2-4-10(7-9)21-18-6-5-15/h2-5,7-8,15H,6H2,1H3,(H2,16,22)(H,17,19,20)/b15-5+,21-18+
InChIKeySNKQNKAMSXFFPY-SDWQBWCCSA-N
MW329.39 g/mol
LogP2.77
Rot. Bonds7

About 4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide

4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 123511231) has the molecular formula C14H15N7OS and a molecular weight of 329.39 g/mol. Its IUPAC name is 4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID123511231
Molecular FormulaC14H15N7OS
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILES[H]/N=C/C/N=N/c1cccc(Nc2nc(SC)ncc2C(N)=O)c1
InChIInChI=1S/C14H15N7OS/c1-23-14-17-8-11(12(16)22)13(20-14)19-9-3-2-4-10(7-9)21-18-6-5-15/h2-5,7-8,15H,6H2,1H3,(H2,16,22)(H,17,19,20)/b15-5+,21-18+
InChIKeySNKQNKAMSXFFPY-SDWQBWCCSA-N
XLogP2.77
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
4-(1,3-benzothiazol-5-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 59199867
[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90373764
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate
CID 171546889
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
N-(4-fluorophenyl)-4-(3-hydroxyanilino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 91453117
2-(2-aminoethylamino)-4-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 146884271
4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 164926217
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide (CID 123511231) is 4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide is [H]/N=C/C/N=N/c1cccc(Nc2nc(SC)ncc2C(N)=O)c1.
What is the InChIKey of 4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is SNKQNKAMSXFFPY-SDWQBWCCSA-N. The full InChI is InChI=1S/C14H15N7OS/c1-23-14-17-8-11(12(16)22)13(20-14)19-9-3-2-4-10(7-9)21-18-6-5-15/h2-5,7-8,15H,6H2,1H3,(H2,16,22)(H,17,19,20)/b15-5+,21-18+.
What are the key properties of 4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 329.39 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 123511231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).