N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C17H17N3S2 — CID 2113200

IUPACN-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(CSc2nnc(NCc3ccccc3)s2)cc1
InChIInChI=1S/C17H17N3S2/c1-13-7-9-15(10-8-13)12-21-17-20-19-16(22-17)18-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyMAOODUXQMHMPGP-UHFFFAOYSA-N
MW327.48 g/mol
LogP4.75
Rot. Bonds6

About N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 2113200) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID2113200
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC NameN-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(CSc2nnc(NCc3ccccc3)s2)cc1
InChIInChI=1S/C17H17N3S2/c1-13-7-9-15(10-8-13)12-21-17-20-19-16(22-17)18-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyMAOODUXQMHMPGP-UHFFFAOYSA-N
XLogP4.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
N-[(4-methylphenyl)methyl]-5-phenyl-1,3,4-thiadiazol-2-amine
CID 25473399
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 31529837
2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 3550353
N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4011743
2-(2-fluorophenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4812592
(2R)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 26205265
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24666079

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 2113200) is N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(CSc2nnc(NCc3ccccc3)s2)cc1.
What is the InChIKey of N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MAOODUXQMHMPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S2/c1-13-7-9-15(10-8-13)12-21-17-20-19-16(22-17)18-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19).
What are the key properties of N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 327.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2113200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).