N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C12H13N5O2S2 — CID 7385462

IUPACN-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCNC(=O)CSc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C12H13N5O2S2/c1-13-9(18)7-20-12-17-16-11(21-12)15-10(19)14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,18)(H2,14,15,16,19)
InChIKeyXOXUMHDNKMWLEJ-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.02
Rot. Bonds5

About N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7385462) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7385462
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC NameN-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCNC(=O)CSc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C12H13N5O2S2/c1-13-9(18)7-20-12-17-16-11(21-12)15-10(19)14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,18)(H2,14,15,16,19)
InChIKeyXOXUMHDNKMWLEJ-UHFFFAOYSA-N
XLogP2.02
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.02
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 N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7385462) is N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CNC(=O)CSc1nnc(NC(=O)Nc2ccccc2)s1.
What is the InChIKey of N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XOXUMHDNKMWLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c1-13-9(18)7-20-12-17-16-11(21-12)15-10(19)14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,18)(H2,14,15,16,19).
What are the key properties of N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 323.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7385462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).