N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine

C16H15N3S2 — CID 110826182

IUPACN-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine
SMILESc1ccc(CNc2nc(SCc3ccccc3)ns2)cc1
InChIInChI=1S/C16H15N3S2/c1-3-7-13(8-4-1)11-17-15-18-16(19-21-15)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18,19)
InChIKeyCVZXSJUTXUENBJ-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.44
Rot. Bonds6

About N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine

N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine (PubChem CID 110826182) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine
PubChem CID110826182
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC NameN-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine
SMILESc1ccc(CNc2nc(SCc3ccccc3)ns2)cc1
InChIInChI=1S/C16H15N3S2/c1-3-7-13(8-4-1)11-17-15-18-16(19-21-15)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18,19)
InChIKeyCVZXSJUTXUENBJ-UHFFFAOYSA-N
XLogP4.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone
CID 110825478
1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea
CID 46249565
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide
CID 2472346
1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122086950
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-methoxybenzamide
CID 25476563
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
(3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41308287
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid
CID 15951100
(3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 2544015
N-[(3-methylphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133316558

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine (CID 110826182) is N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine is c1ccc(CNc2nc(SCc3ccccc3)ns2)cc1.
What is the InChIKey of N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine?
The InChIKey is CVZXSJUTXUENBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c1-3-7-13(8-4-1)11-17-15-18-16(19-21-15)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18,19).
What are the key properties of N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine?
N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine has a molecular weight of 313.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 110826182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).