1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

C12H15N3OS2 — CID 141432279

IUPAC1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1cc(C)c(C(=O)C(C)Sc2nnc(C)s2)[nH]1
InChIInChI=1S/C12H15N3OS2/c1-6-5-7(2)13-10(6)11(16)8(3)17-12-15-14-9(4)18-12/h5,8,13H,1-4H3
InChIKeyDDIGUBXDMCBYNV-UHFFFAOYSA-N
MW281.41 g/mol
LogP3.15
Rot. Bonds4

About 1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 141432279) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
PubChem CID141432279
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1cc(C)c(C(=O)C(C)Sc2nnc(C)s2)[nH]1
InChIInChI=1S/C12H15N3OS2/c1-6-5-7(2)13-10(6)11(16)8(3)17-12-15-14-9(4)18-12/h5,8,13H,1-4H3
InChIKeyDDIGUBXDMCBYNV-UHFFFAOYSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 51141770
N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]acetamide
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ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
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(2R)-N-tert-butyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40705970
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CID 8890306
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CID 79391151
1-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]imidazolidin-2-one
CID 8890258
6-amino-1,3-dimethyl-5-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 40918284
(2S)-N-cyclopentyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40678669
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (CID 141432279) is 1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is Cc1cc(C)c(C(=O)C(C)Sc2nnc(C)s2)[nH]1.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is DDIGUBXDMCBYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-6-5-7(2)13-10(6)11(16)8(3)17-12-15-14-9(4)18-12/h5,8,13H,1-4H3.
What are the key properties of 1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 281.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 141432279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).