1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

C18H16N2OS3 — CID 18076603

IUPAC1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C18H16N2OS3/c1-12-8-10-14(11-9-12)16(21)13(2)23-17-19-20(18(22)24-17)15-6-4-3-5-7-15/h3-11,13H,1-2H3
InChIKeyPXMHCAHQIXMFCI-UHFFFAOYSA-N
MW372.54 g/mol
LogP5.34
Rot. Bonds5

About 1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 18076603) has the molecular formula C18H16N2OS3 and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
PubChem CID18076603
Molecular FormulaC18H16N2OS3
Molecular Weight372.54 g/mol
Exact Mass372.04
IUPAC Name1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C18H16N2OS3/c1-12-8-10-14(11-9-12)16(21)13(2)23-17-19-20(18(22)24-17)15-6-4-3-5-7-15/h3-11,13H,1-2H3
InChIKeyPXMHCAHQIXMFCI-UHFFFAOYSA-N
XLogP5.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18127804
(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 9484433
(2R)-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7420009
1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18291243
(2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 25363613
N-(3-methyl-1,2-oxazol-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 51307138
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 46620415
(2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40987109
N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 17403660
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7994402
2-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18138139
N,N-dimethyl-2-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51209227

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (CID 18076603) is 1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is Cc1ccc(C(=O)C(C)Sc2nn(-c3ccccc3)c(=S)s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is PXMHCAHQIXMFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS3/c1-12-8-10-14(11-9-12)16(21)13(2)23-17-19-20(18(22)24-17)15-6-4-3-5-7-15/h3-11,13H,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 372.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 18076603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).