2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C12H21N5O2S2 — CID 7385393

IUPAC2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H21N5O2S2/c1-5-6-13-8(18)7-20-11-17-16-10(21-11)14-9(19)15-12(2,3)4/h5-7H2,1-4H3,(H,13,18)(H2,14,15,16,19)
InChIKeyOWDJRWUGLSVOGC-UHFFFAOYSA-N
MW331.47 g/mol
LogP2.08
Rot. Bonds6

About 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 7385393) has the molecular formula C12H21N5O2S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID7385393
Molecular FormulaC12H21N5O2S2
Molecular Weight331.47 g/mol
Exact Mass331.11
IUPAC Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H21N5O2S2/c1-5-6-13-8(18)7-20-11-17-16-10(21-11)14-9(19)15-12(2,3)4/h5-7H2,1-4H3,(H,13,18)(H2,14,15,16,19)
InChIKeyOWDJRWUGLSVOGC-UHFFFAOYSA-N
XLogP2.08
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 52.08
H-Bond Donors ≤ 53
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

2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18578443
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7385406
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7385409
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 7385368
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7385367
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3220441
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 18101267
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 26843604
1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
CID 7385398
N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029828
2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18129243

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 7385393) is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1.
What is the InChIKey of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is OWDJRWUGLSVOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S2/c1-5-6-13-8(18)7-20-11-17-16-10(21-11)14-9(19)15-12(2,3)4/h5-7H2,1-4H3,(H,13,18)(H2,14,15,16,19).
What are the key properties of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 331.47 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 7385393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).