N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C19H19N3OS2 — CID 35436211

IUPACN-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(C)c(SCc2nnc(C(=O)NCc3ccccc3)s2)c1
InChIInChI=1S/C19H19N3OS2/c1-13-8-9-14(2)16(10-13)24-12-17-21-22-19(25-17)18(23)20-11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyDNTBCLNECYMODV-UHFFFAOYSA-N
MW369.52 g/mol
LogP4.38
Rot. Bonds6

About N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 35436211) has the molecular formula C19H19N3OS2 and a molecular weight of 369.52 g/mol. Its IUPAC name is N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID35436211
Molecular FormulaC19H19N3OS2
Molecular Weight369.52 g/mol
Exact Mass369.10
IUPAC NameN-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(C)c(SCc2nnc(C(=O)NCc3ccccc3)s2)c1
InChIInChI=1S/C19H19N3OS2/c1-13-8-9-14(2)16(10-13)24-12-17-21-22-19(25-17)18(23)20-11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyDNTBCLNECYMODV-UHFFFAOYSA-N
XLogP4.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
5-[(2,5-difluorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346022
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 52535728
N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35430636
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35586828
N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 49153601
N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55453374
5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46567209
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294405
N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46567203
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 35436211) is N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(C)c(SCc2nnc(C(=O)NCc3ccccc3)s2)c1.
What is the InChIKey of N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DNTBCLNECYMODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS2/c1-13-8-9-14(2)16(10-13)24-12-17-21-22-19(25-17)18(23)20-11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,20,23).
What are the key properties of N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 369.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 35436211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).