3-hexyl-4-phenyl-1,3-thiazole-2-thione

C15H19NS2 — CID 118667967

IUPAC3-hexyl-4-phenyl-1,3-thiazole-2-thione
SMILESCCCCCCn1c(-c2ccccc2)csc1=S
InChIInChI=1S/C15H19NS2/c1-2-3-4-8-11-16-14(12-18-15(16)17)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3
InChIKeyMTMNWNKYUJVLLA-UHFFFAOYSA-N
MW277.46 g/mol
LogP5.53
Rot. Bonds6

About 3-hexyl-4-phenyl-1,3-thiazole-2-thione

3-hexyl-4-phenyl-1,3-thiazole-2-thione (PubChem CID 118667967) has the molecular formula C15H19NS2 and a molecular weight of 277.46 g/mol. Its IUPAC name is 3-hexyl-4-phenyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-hexyl-4-phenyl-1,3-thiazole-2-thione
PubChem CID118667967
Molecular FormulaC15H19NS2
Molecular Weight277.46 g/mol
Exact Mass277.10
IUPAC Name3-hexyl-4-phenyl-1,3-thiazole-2-thione
SMILESCCCCCCn1c(-c2ccccc2)csc1=S
InChIInChI=1S/C15H19NS2/c1-2-3-4-8-11-16-14(12-18-15(16)17)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3
InChIKeyMTMNWNKYUJVLLA-UHFFFAOYSA-N
XLogP5.53
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-N-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 18813168
3-benzyl-4-phenyl-1,3-thiazole-2-thione
CID 4601338
N-(4-methoxyphenyl)-3-pentyl-4-phenyl-1,3-thiazol-2-imine
CID 18812697
4-(4-fluorophenyl)-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 3736483
4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione
CID 118671624
5-phenyl-1-tridecylimidazol-2-amine
CID 50941022
1-pentyl-2-phenylindole
CID 54214068
1,1'-biphenyl;hexadecane
CID 173308514
5-(4-phenylphenyl)-1-undecylimidazol-2-amine
CID 50941063
1-pentyl-5-phenylimidazol-2-amine
CID 6917245
3-butyl-4,5-diphenyl-1,3-thiazole-2-thione
CID 3470648
4-(3-aminophenyl)-3-butyl-1,3-thiazol-2-one
CID 82028048

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-phenyl-1,3-thiazole-2-thione?
The IUPAC name of 3-hexyl-4-phenyl-1,3-thiazole-2-thione (CID 118667967) is 3-hexyl-4-phenyl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-hexyl-4-phenyl-1,3-thiazole-2-thione?
The canonical SMILES for 3-hexyl-4-phenyl-1,3-thiazole-2-thione is CCCCCCn1c(-c2ccccc2)csc1=S.
What is the InChIKey of 3-hexyl-4-phenyl-1,3-thiazole-2-thione?
The InChIKey is MTMNWNKYUJVLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS2/c1-2-3-4-8-11-16-14(12-18-15(16)17)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3.
What are the key properties of 3-hexyl-4-phenyl-1,3-thiazole-2-thione?
3-hexyl-4-phenyl-1,3-thiazole-2-thione has a molecular weight of 277.46 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-phenyl-1,3-thiazole-2-thione is sourced from PubChem (CID 118667967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).