N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide

C12H13N3OS2 — CID 2227153

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCc1nnc(NC(=O)CCSc2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c1-9-14-15-12(18-9)13-11(16)7-8-17-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16)
InChIKeyHWBGGSPQHDNXCQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.97
Rot. Bonds5

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide (PubChem CID 2227153) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide
PubChem CID2227153
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCc1nnc(NC(=O)CCSc2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c1-9-14-15-12(18-9)13-11(16)7-8-17-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16)
InChIKeyHWBGGSPQHDNXCQ-UHFFFAOYSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide (CID 2227153) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide is Cc1nnc(NC(=O)CCSc2ccccc2)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide?
The InChIKey is HWBGGSPQHDNXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-9-14-15-12(18-9)13-11(16)7-8-17-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide has a molecular weight of 279.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 2227153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).