N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C16H13ClFN3S2 — CID 4011743

IUPACN-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1cccc(Cl)c1CSc1nnc(NCc2ccccc2)s1
InChIInChI=1S/C16H13ClFN3S2/c17-13-7-4-8-14(18)12(13)10-22-16-21-20-15(23-16)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
InChIKeyUIMHXWJGZAYPAR-UHFFFAOYSA-N
MW365.89 g/mol
LogP5.24
Rot. Bonds6

About N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 4011743) has the molecular formula C16H13ClFN3S2 and a molecular weight of 365.89 g/mol. Its IUPAC name is N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID4011743
Molecular FormulaC16H13ClFN3S2
Molecular Weight365.89 g/mol
Exact Mass365.02
IUPAC NameN-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1cccc(Cl)c1CSc1nnc(NCc2ccccc2)s1
InChIInChI=1S/C16H13ClFN3S2/c17-13-7-4-8-14(18)12(13)10-22-16-21-20-15(23-16)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
InChIKeyUIMHXWJGZAYPAR-UHFFFAOYSA-N
XLogP5.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 100514692
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 4855657
N-[(2-fluorophenyl)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 110826394
2-(2-chloro-6-fluorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2458256
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7449027
N-benzyl-5-chloro-1,3,4-thiadiazol-2-amine
CID 75446200
N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826573

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 4011743) is N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Fc1cccc(Cl)c1CSc1nnc(NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UIMHXWJGZAYPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S2/c17-13-7-4-8-14(18)12(13)10-22-16-21-20-15(23-16)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20).
What are the key properties of N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 365.89 g/mol, XLogP of 5.24, 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-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4011743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).