1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide

C14H20N3S+ — CID 11673348

IUPAC1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide
SMILESCCN1CC[N+](CC)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C14H19N3S/c1-3-16-10-11-17(4-2)14(16)13(18)15-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1
InChIKeyKCVRGAGYLABGRL-UHFFFAOYSA-O
MW262.40 g/mol
LogP2.19
Rot. Bonds4

About 1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide

1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide (PubChem CID 11673348) has the molecular formula C14H20N3S+ and a molecular weight of 262.40 g/mol. Its IUPAC name is 1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide.

Molecular Properties

Compound Name1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide
PubChem CID11673348
Molecular FormulaC14H20N3S+
Molecular Weight262.40 g/mol
Exact Mass262.14
IUPAC Name1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide
SMILESCCN1CC[N+](CC)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C14H19N3S/c1-3-16-10-11-17(4-2)14(16)13(18)15-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1
InChIKeyKCVRGAGYLABGRL-UHFFFAOYSA-O
XLogP2.19
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide?
The IUPAC name of 1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide (CID 11673348) is 1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide.
What is the SMILES notation for 1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide?
The canonical SMILES for 1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide is CCN1CC[N+](CC)=C1C(=S)Nc1ccccc1.
What is the InChIKey of 1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide?
The InChIKey is KCVRGAGYLABGRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3S/c1-3-16-10-11-17(4-2)14(16)13(18)15-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1.
What are the key properties of 1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide?
1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide has a molecular weight of 262.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide is sourced from PubChem (CID 11673348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).