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

C12H21N5O2S2 — CID 7385394

IUPAC2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H21N5O2S2/c1-7(2)13-8(18)6-20-11-17-16-10(21-11)14-9(19)15-12(3,4)5/h7H,6H2,1-5H3,(H,13,18)(H2,14,15,16,19)
InChIKeyCDHPRANLXCPPQE-UHFFFAOYSA-N
MW331.47 g/mol
LogP2.07
Rot. Bonds5

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

2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 7385394) 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-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID7385394
Molecular FormulaC12H21N5O2S2
Molecular Weight331.47 g/mol
Exact Mass331.11
IUPAC Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H21N5O2S2/c1-7(2)13-8(18)6-20-11-17-16-10(21-11)14-9(19)15-12(3,4)5/h7H,6H2,1-5H3,(H,13,18)(H2,14,15,16,19)
InChIKeyCDHPRANLXCPPQE-UHFFFAOYSA-N
XLogP2.07
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide (CID 7385394) is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=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-propan-2-ylacetamide?
The InChIKey is CDHPRANLXCPPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S2/c1-7(2)13-8(18)6-20-11-17-16-10(21-11)14-9(19)15-12(3,4)5/h7H,6H2,1-5H3,(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-propan-2-ylacetamide?
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 331.47 g/mol, XLogP of 2.07, 5 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-propan-2-ylacetamide is sourced from PubChem (CID 7385394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).