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

C12H19N5O2S2 — CID 7385401

IUPAC2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H19N5O2S2/c1-5-6-13-8(18)7-20-11-17-16-10(21-11)14-9(19)15-12(2,3)4/h5H,1,6-7H2,2-4H3,(H,13,18)(H2,14,15,16,19)
InChIKeyDPOXYGHFKVJDBP-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.85
Rot. Bonds6

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

2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 7385401) has the molecular formula C12H19N5O2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID7385401
Molecular FormulaC12H19N5O2S2
Molecular Weight329.45 g/mol
Exact Mass329.10
IUPAC Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H19N5O2S2/c1-5-6-13-8(18)7-20-11-17-16-10(21-11)14-9(19)15-12(2,3)4/h5H,1,6-7H2,2-4H3,(H,13,18)(H2,14,15,16,19)
InChIKeyDPOXYGHFKVJDBP-UHFFFAOYSA-N
XLogP1.85
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide (CID 7385401) is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=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-prop-2-enylacetamide?
The InChIKey is DPOXYGHFKVJDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S2/c1-5-6-13-8(18)7-20-11-17-16-10(21-11)14-9(19)15-12(2,3)4/h5H,1,6-7H2,2-4H3,(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-prop-2-enylacetamide?
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 329.45 g/mol, XLogP of 1.85, 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-prop-2-enylacetamide is sourced from PubChem (CID 7385401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).