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

C16H22ClN3S2 — CID 110826943

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine
SMILESCCCCCCCNc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C16H22ClN3S2/c1-2-3-4-5-6-11-18-15-19-20-16(22-15)21-12-13-7-9-14(17)10-8-13/h7-10H,2-6,11-12H2,1H3,(H,18,19)
InChIKeyAENGIWQTJUZJKI-UHFFFAOYSA-N
MW355.96 g/mol
LogP5.87
Rot. Bonds10

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

5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine (PubChem CID 110826943) has the molecular formula C16H22ClN3S2 and a molecular weight of 355.96 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine
PubChem CID110826943
Molecular FormulaC16H22ClN3S2
Molecular Weight355.96 g/mol
Exact Mass355.09
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine
SMILESCCCCCCCNc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C16H22ClN3S2/c1-2-3-4-5-6-11-18-15-19-20-16(22-15)21-12-13-7-9-14(17)10-8-13/h7-10H,2-6,11-12H2,1H3,(H,18,19)
InChIKeyAENGIWQTJUZJKI-UHFFFAOYSA-N
XLogP5.87
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.96
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-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

N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826865
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide
CID 18864880
N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16562326
5-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7754026
N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 110827032
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911552
3-acetamido-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2090375
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864526
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine (CID 110826943) is 5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine is CCCCCCCNc1nnc(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine?
The InChIKey is AENGIWQTJUZJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S2/c1-2-3-4-5-6-11-18-15-19-20-16(22-15)21-12-13-7-9-14(17)10-8-13/h7-10H,2-6,11-12H2,1H3,(H,18,19).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine?
5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine has a molecular weight of 355.96 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 110826943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).