N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide

C16H21N3OS3 — CID 17321811

IUPACN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
SMILESCCCSc1ccccc1C(=O)Nc1nnc(SC(C)CC)s1
InChIInChI=1S/C16H21N3OS3/c1-4-10-21-13-9-7-6-8-12(13)14(20)17-15-18-19-16(23-15)22-11(3)5-2/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,20)
InChIKeyMZCLAEWIDFFNDV-UHFFFAOYSA-N
MW367.57 g/mol
LogP5.18
Rot. Bonds8

About N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide (PubChem CID 17321811) has the molecular formula C16H21N3OS3 and a molecular weight of 367.57 g/mol. Its IUPAC name is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide.

Molecular Properties

Compound NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
PubChem CID17321811
Molecular FormulaC16H21N3OS3
Molecular Weight367.57 g/mol
Exact Mass367.08
IUPAC NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
SMILESCCCSc1ccccc1C(=O)Nc1nnc(SC(C)CC)s1
InChIInChI=1S/C16H21N3OS3/c1-4-10-21-13-9-7-6-8-12(13)14(20)17-15-18-19-16(23-15)22-11(3)5-2/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,20)
InChIKeyMZCLAEWIDFFNDV-UHFFFAOYSA-N
XLogP5.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
CID 17321823
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310510
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 5050280
4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17321342
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 17319555
2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 112773123
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 17319707
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310438
2-prop-2-enylsulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 5190615
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 17321092

Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide?
The IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide (CID 17321811) is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide.
What is the SMILES notation for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide?
The canonical SMILES for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide is CCCSc1ccccc1C(=O)Nc1nnc(SC(C)CC)s1.
What is the InChIKey of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide?
The InChIKey is MZCLAEWIDFFNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS3/c1-4-10-21-13-9-7-6-8-12(13)14(20)17-15-18-19-16(23-15)22-11(3)5-2/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,20).
What are the key properties of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide?
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide has a molecular weight of 367.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide is sourced from PubChem (CID 17321811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).