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

C16H23N3S2 — CID 110826865

IUPACN-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCCCNc1nnc(SCc2cccc(C)c2)s1
InChIInChI=1S/C16H23N3S2/c1-3-4-5-6-10-17-15-18-19-16(21-15)20-12-14-9-7-8-13(2)11-14/h7-9,11H,3-6,10,12H2,1-2H3,(H,17,18)
InChIKeyJDJSFAFUDNMUCD-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.13
Rot. Bonds9

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

N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 110826865) has the molecular formula C16H23N3S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID110826865
Molecular FormulaC16H23N3S2
Molecular Weight321.51 g/mol
Exact Mass321.13
IUPAC NameN-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCCCNc1nnc(SCc2cccc(C)c2)s1
InChIInChI=1S/C16H23N3S2/c1-3-4-5-6-10-17-15-18-19-16(21-15)20-12-14-9-7-8-13(2)11-14/h7-9,11H,3-6,10,12H2,1-2H3,(H,17,18)
InChIKeyJDJSFAFUDNMUCD-UHFFFAOYSA-N
XLogP5.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 83380839
5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine
CID 110826943
5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 16576791
N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 110827032
3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide
CID 18864726
3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864455
N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735470
(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 18864408
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
(E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 18864414
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058

Frequently Asked Questions

What is the IUPAC name of N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 110826865) is N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCCCCCNc1nnc(SCc2cccc(C)c2)s1.
What is the InChIKey of N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JDJSFAFUDNMUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S2/c1-3-4-5-6-10-17-15-18-19-16(21-15)20-12-14-9-7-8-13(2)11-14/h7-9,11H,3-6,10,12H2,1-2H3,(H,17,18).
What are the key properties of N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 321.51 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 110826865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).