N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide

C16H21N3OS2 — CID 17310510

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
SMILESCCCSc1ccccc1C(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C16H21N3OS2/c1-5-10-21-12-9-7-6-8-11(12)13(20)17-15-19-18-14(22-15)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,19,20)
InChIKeyBYYZSNMFEMLDMW-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.59
Rot. Bonds5

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide (PubChem CID 17310510) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
PubChem CID17310510
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
SMILESCCCSc1ccccc1C(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C16H21N3OS2/c1-5-10-21-12-9-7-6-8-11(12)13(20)17-15-19-18-14(22-15)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,19,20)
InChIKeyBYYZSNMFEMLDMW-UHFFFAOYSA-N
XLogP4.59
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17321811
N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
CID 17321823
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-ethylsulfanylbenzamide
CID 1230832
N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310438
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 5050280
2-ethylsulfanyl-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17321459
N-[5-(2-aminopropan-2-yl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 82176766
2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 17310545
(3R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 1122478
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylsulfanylbenzamide
CID 2475480
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide (CID 17310510) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide is CCCSc1ccccc1C(=O)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide?
The InChIKey is BYYZSNMFEMLDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-5-10-21-12-9-7-6-8-11(12)13(20)17-15-19-18-14(22-15)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,19,20).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide has a molecular weight of 335.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide is sourced from PubChem (CID 17310510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).