N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine

C15H12ClN3S — CID 148587480

IUPACN-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESClc1ccc(Cc2ccc(Nc3nncs3)cc2)cc1
InChIInChI=1S/C15H12ClN3S/c16-13-5-1-11(2-6-13)9-12-3-7-14(8-4-12)18-15-19-17-10-20-15/h1-8,10H,9H2,(H,18,19)
InChIKeyMZZIGHXMDDABPB-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.53
Rot. Bonds4

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

N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 148587480) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID148587480
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC NameN-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESClc1ccc(Cc2ccc(Nc3nncs3)cc2)cc1
InChIInChI=1S/C15H12ClN3S/c16-13-5-1-11(2-6-13)9-12-3-7-14(8-4-12)18-15-19-17-10-20-15/h1-8,10H,9H2,(H,18,19)
InChIKeyMZZIGHXMDDABPB-UHFFFAOYSA-N
XLogP4.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 5270818
1,3,4-Thiadiazol-2-amine, 5-(4-chlorophenyl)-N-(4-methylphenyl)-
CID 5270822
N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 91458622
5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 70167734
1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 73295562
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295563
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295565
2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 118222194
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2495489
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3593517
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 7754429
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine
CID 7891267

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine (CID 148587480) is N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine is Clc1ccc(Cc2ccc(Nc3nncs3)cc2)cc1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MZZIGHXMDDABPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c16-13-5-1-11(2-6-13)9-12-3-7-14(8-4-12)18-15-19-17-10-20-15/h1-8,10H,9H2,(H,18,19).
What are the key properties of N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 301.80 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 148587480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).