N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C13H16N4OS3 — CID 115382819

IUPACN-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCSc1nnc(SC(C)C(=O)Nc2cccc(N)c2C)s1
InChIInChI=1S/C13H16N4OS3/c1-7-9(14)5-4-6-10(7)15-11(18)8(2)20-13-17-16-12(19-3)21-13/h4-6,8H,14H2,1-3H3,(H,15,18)
InChIKeyGKVDVEJZUBBGDL-UHFFFAOYSA-N
MW340.50 g/mol
LogP3.27
Rot. Bonds5

About N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 115382819) has the molecular formula C13H16N4OS3 and a molecular weight of 340.50 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID115382819
Molecular FormulaC13H16N4OS3
Molecular Weight340.50 g/mol
Exact Mass340.05
IUPAC NameN-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCSc1nnc(SC(C)C(=O)Nc2cccc(N)c2C)s1
InChIInChI=1S/C13H16N4OS3/c1-7-9(14)5-4-6-10(7)15-11(18)8(2)20-13-17-16-12(19-3)21-13/h4-6,8H,14H2,1-3H3,(H,15,18)
InChIKeyGKVDVEJZUBBGDL-UHFFFAOYSA-N
XLogP3.27
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888554
N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 43188427
(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8934884
N-(3-chloro-2-methylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 84877731
(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888578
(2S)-N-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888537
N-(3-amino-2-methylphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922306
N-(3-amino-2-methylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propanamide
CID 107779802
(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7820552
(2R)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7820525
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 9160683
(2R)-N-carbamoyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7820512

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 115382819) is N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CSc1nnc(SC(C)C(=O)Nc2cccc(N)c2C)s1.
What is the InChIKey of N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is GKVDVEJZUBBGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS3/c1-7-9(14)5-4-6-10(7)15-11(18)8(2)20-13-17-16-12(19-3)21-13/h4-6,8H,14H2,1-3H3,(H,15,18).
What are the key properties of N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 340.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 115382819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).