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

C17H16ClN3S2 — CID 110826573

IUPACN-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1CSc1nnc(NCc2ccccc2Cl)s1
InChIInChI=1S/C17H16ClN3S2/c1-12-6-2-3-8-14(12)11-22-17-21-20-16(23-17)19-10-13-7-4-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyOLFXJWARPOUYTK-UHFFFAOYSA-N
MW361.92 g/mol
LogP5.40
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 110826573) has the molecular formula C17H16ClN3S2 and a molecular weight of 361.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID110826573
Molecular FormulaC17H16ClN3S2
Molecular Weight361.92 g/mol
Exact Mass361.05
IUPAC NameN-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1CSc1nnc(NCc2ccccc2Cl)s1
InChIInChI=1S/C17H16ClN3S2/c1-12-6-2-3-8-14(12)11-22-17-21-20-16(23-17)19-10-13-7-4-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyOLFXJWARPOUYTK-UHFFFAOYSA-N
XLogP5.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.92
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
5-bromo-N-[(2-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64624509
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
5-bromo-N-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64625511
5-[(2-chlorophenyl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine
CID 17435424
3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 18864664
2-ethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40833553
N-[(2,4-dichlorophenyl)methyl]-5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
CID 110826684
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482
4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864320
N-[(2-fluorophenyl)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 110826394

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 110826573) is N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccccc1CSc1nnc(NCc2ccccc2Cl)s1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OLFXJWARPOUYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S2/c1-12-6-2-3-8-14(12)11-22-17-21-20-16(23-17)19-10-13-7-4-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 361.92 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 110826573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).