1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

C14H16BrN3OS2 — CID 63739077

IUPAC1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESCN(C)c1nnc(SCCCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C14H16BrN3OS2/c1-18(2)13-16-17-14(21-13)20-9-3-4-12(19)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyCMRVHQYJRPRKFT-UHFFFAOYSA-N
MW386.34 g/mol
LogP4.12
Rot. Bonds7

About 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (PubChem CID 63739077) has the molecular formula C14H16BrN3OS2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
PubChem CID63739077
Molecular FormulaC14H16BrN3OS2
Molecular Weight386.34 g/mol
Exact Mass384.99
IUPAC Name1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESCN(C)c1nnc(SCCCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C14H16BrN3OS2/c1-18(2)13-16-17-14(21-13)20-9-3-4-12(19)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyCMRVHQYJRPRKFT-UHFFFAOYSA-N
XLogP4.12
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one with MolForge

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Related Compounds

4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 63737311
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 115659222
1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 2399067
5-[2-(4-bromoanilino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737334
1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
CID 43218955
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 63737450
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid
CID 106714499
1-(3-bromothiophen-2-yl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55241250
1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 60626117
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanehydrazide
CID 63737003
N-(2-aminophenyl)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 63738165
1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 2501781

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (CID 63739077) is 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is CN(C)c1nnc(SCCCC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The InChIKey is CMRVHQYJRPRKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS2/c1-18(2)13-16-17-14(21-13)20-9-3-4-12(19)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one has a molecular weight of 386.34 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 63739077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).