3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine

C18H18N3S+ — CID 146171452

IUPAC3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine
SMILESC=CCNc1scc(-c2ccccc2)[n+]1Nc1ccccc1
InChIInChI=1S/C18H17N3S/c1-2-13-19-18-21(20-16-11-7-4-8-12-16)17(14-22-18)15-9-5-3-6-10-15/h2-12,14,20H,1,13H2/p+1
InChIKeyFIKGVMTZEMMVOU-UHFFFAOYSA-O
MW308.43 g/mol
LogP4.18
Rot. Bonds6

About 3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine

3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine (PubChem CID 146171452) has the molecular formula C18H18N3S+ and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine.

Molecular Properties

Compound Name3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine
PubChem CID146171452
Molecular FormulaC18H18N3S+
Molecular Weight308.43 g/mol
Exact Mass308.12
IUPAC Name3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine
SMILESC=CCNc1scc(-c2ccccc2)[n+]1Nc1ccccc1
InChIInChI=1S/C18H17N3S/c1-2-13-19-18-21(20-16-11-7-4-8-12-16)17(14-22-18)15-9-5-3-6-10-15/h2-12,14,20H,1,13H2/p+1
InChIKeyFIKGVMTZEMMVOU-UHFFFAOYSA-O
XLogP4.18
TPSA27.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide
CID 146171512
N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125415
3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
CID 3415898
N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline
CID 159867167
2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate
CID 15580033
4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125447
5-phenyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 3151763
3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125449
N-methylaniline;N-prop-2-enylprop-2-en-1-amine
CID 23221751
1,1'-biphenyl;mercury
CID 67099988
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium
CID 54222066

Frequently Asked Questions

What is the IUPAC name of 3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine?
The IUPAC name of 3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine (CID 146171452) is 3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine.
What is the SMILES notation for 3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine?
The canonical SMILES for 3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine is C=CCNc1scc(-c2ccccc2)[n+]1Nc1ccccc1.
What is the InChIKey of 3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine?
The InChIKey is FIKGVMTZEMMVOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3S/c1-2-13-19-18-21(20-16-11-7-4-8-12-16)17(14-22-18)15-9-5-3-6-10-15/h2-12,14,20H,1,13H2/p+1.
What are the key properties of 3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine?
3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine has a molecular weight of 308.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine is sourced from PubChem (CID 146171452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).