N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C19H19N3OS3 — CID 17403660

IUPACN-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C19H19N3OS3/c1-3-14-9-11-15(12-10-14)20-17(23)13(2)25-18-21-22(19(24)26-18)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,20,23)
InChIKeyWXOPXRJYQIYSOC-UHFFFAOYSA-N
MW401.58 g/mol
LogP5.34
Rot. Bonds6

About N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 17403660) has the molecular formula C19H19N3OS3 and a molecular weight of 401.58 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID17403660
Molecular FormulaC19H19N3OS3
Molecular Weight401.58 g/mol
Exact Mass401.07
IUPAC NameN-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C19H19N3OS3/c1-3-14-9-11-15(12-10-14)20-17(23)13(2)25-18-21-22(19(24)26-18)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,20,23)
InChIKeyWXOPXRJYQIYSOC-UHFFFAOYSA-N
XLogP5.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7420009
(2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40987109
N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 43014609
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7994157
N-(3-methyl-1,2-oxazol-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 51307138
(2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 25363613
(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 9484433
N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 46792939
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 46620415
1-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18127804
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994176
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 17403660) is N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CCc1ccc(NC(=O)C(C)Sc2nn(-c3ccccc3)c(=S)s2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is WXOPXRJYQIYSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS3/c1-3-14-9-11-15(12-10-14)20-17(23)13(2)25-18-21-22(19(24)26-18)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,20,23).
What are the key properties of N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 401.58 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 17403660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).