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

C16H14ClN3S — CID 118230854

IUPACN-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(Cc2ccc(Nc3nncs3)cc2)ccc1Cl
InChIInChI=1S/C16H14ClN3S/c1-11-8-13(4-7-15(11)17)9-12-2-5-14(6-3-12)19-16-20-18-10-21-16/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyFUSDVEAPLSLHOO-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.83
Rot. Bonds4

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

N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 118230854) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID118230854
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC NameN-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(Cc2ccc(Nc3nncs3)cc2)ccc1Cl
InChIInChI=1S/C16H14ClN3S/c1-11-8-13(4-7-15(11)17)9-12-2-5-14(6-3-12)19-16-20-18-10-21-16/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyFUSDVEAPLSLHOO-UHFFFAOYSA-N
XLogP4.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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
2-(4-chlorophenyl)-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 90035948
(4-Chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 118230856
N-[4-(4-chloro-3-methylphenyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 118230857
N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 148587480
5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 2401325
5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 3287181

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine (CID 118230854) is N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine is Cc1cc(Cc2ccc(Nc3nncs3)cc2)ccc1Cl.
What is the InChIKey of N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FUSDVEAPLSLHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-11-8-13(4-7-15(11)17)9-12-2-5-14(6-3-12)19-16-20-18-10-21-16/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 315.83 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 118230854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).