N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide

C21H23N5OS4 — CID 19318044

IUPACN-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
SMILESCCSc1nsc(NC(=O)C(CC)Sc2cccc(NC(=S)Nc3ccccc3)c2)n1
InChIInChI=1S/C21H23N5OS4/c1-3-17(18(27)24-20-25-21(26-31-20)29-4-2)30-16-12-8-11-15(13-16)23-19(28)22-14-9-6-5-7-10-14/h5-13,17H,3-4H2,1-2H3,(H2,22,23,28)(H,24,25,26,27)
InChIKeyKYQZLFCOMYSCHH-UHFFFAOYSA-N
MW489.72 g/mol
LogP5.97
Rot. Bonds9

About N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide

N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide (PubChem CID 19318044) has the molecular formula C21H23N5OS4 and a molecular weight of 489.72 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
PubChem CID19318044
Molecular FormulaC21H23N5OS4
Molecular Weight489.72 g/mol
Exact Mass489.08
IUPAC NameN-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
SMILESCCSc1nsc(NC(=O)C(CC)Sc2cccc(NC(=S)Nc3ccccc3)c2)n1
InChIInChI=1S/C21H23N5OS4/c1-3-17(18(27)24-20-25-21(26-31-20)29-4-2)30-16-12-8-11-15(13-16)23-19(28)22-14-9-6-5-7-10-14/h5-13,17H,3-4H2,1-2H3,(H2,22,23,28)(H,24,25,26,27)
InChIKeyKYQZLFCOMYSCHH-UHFFFAOYSA-N
XLogP5.97
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898534
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18912826
2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide
CID 18912340
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19318152
N-[(Z)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320366
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319862
2-[[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898552
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319718
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19316009
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19318107
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19299190
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19318246

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?
The IUPAC name of N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide (CID 19318044) is N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?
The canonical SMILES for N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide is CCSc1nsc(NC(=O)C(CC)Sc2cccc(NC(=S)Nc3ccccc3)c2)n1.
What is the InChIKey of N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?
The InChIKey is KYQZLFCOMYSCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS4/c1-3-17(18(27)24-20-25-21(26-31-20)29-4-2)30-16-12-8-11-15(13-16)23-19(28)22-14-9-6-5-7-10-14/h5-13,17H,3-4H2,1-2H3,(H2,22,23,28)(H,24,25,26,27).
What are the key properties of N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide has a molecular weight of 489.72 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide is sourced from PubChem (CID 19318044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).