1,2-diethyl-3-isothiocyanatobenzene

C11H13NS — CID 122700830

IUPAC1,2-diethyl-3-isothiocyanatobenzene
SMILESCCc1cccc(N=C=S)c1CC
InChIInChI=1S/C11H13NS/c1-3-9-6-5-7-11(12-8-13)10(9)4-2/h5-7H,3-4H2,1-2H3
InChIKeyNSUJQORSECDXCU-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.55
Rot. Bonds3

About 1,2-diethyl-3-isothiocyanatobenzene

1,2-diethyl-3-isothiocyanatobenzene (PubChem CID 122700830) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 1,2-diethyl-3-isothiocyanatobenzene.

Molecular Properties

Compound Name1,2-diethyl-3-isothiocyanatobenzene
PubChem CID122700830
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name1,2-diethyl-3-isothiocyanatobenzene
SMILESCCc1cccc(N=C=S)c1CC
InChIInChI=1S/C11H13NS/c1-3-9-6-5-7-11(12-8-13)10(9)4-2/h5-7H,3-4H2,1-2H3
InChIKeyNSUJQORSECDXCU-UHFFFAOYSA-N
XLogP3.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-diethylphenyl)methanediimine
CID 154466708
N'-(2,3-diethylphenyl)-N-phenylmethanediimine
CID 87072891
1,2-diisothiocyanato-3-propylbenzene
CID 154138240
1-isothiocyanato-2,3-bis(2-methylpropyl)benzene
CID 122700738
1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene
CID 18504385
1-ethyl-2-hexyl-3-isocyanatobenzene
CID 88782236
(2,3-diethylphenyl) cyanate
CID 141200893
4-chloro-1-ethyl-2-isothiocyanatobenzene
CID 54027163
N-[(2,3-diethylphenyl)diazenyl]aniline
CID 70579613
1-ethyl-2-isocyanatobenzene
CID 583486
1-ethyl-2-(isothiocyanatomethyl)benzene
CID 59147998
4-ethyl-5-isothiocyanato-1,3-benzothiazole
CID 45077152

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3-isothiocyanatobenzene?
The IUPAC name of 1,2-diethyl-3-isothiocyanatobenzene (CID 122700830) is 1,2-diethyl-3-isothiocyanatobenzene.
What is the SMILES notation for 1,2-diethyl-3-isothiocyanatobenzene?
The canonical SMILES for 1,2-diethyl-3-isothiocyanatobenzene is CCc1cccc(N=C=S)c1CC.
What is the InChIKey of 1,2-diethyl-3-isothiocyanatobenzene?
The InChIKey is NSUJQORSECDXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-3-9-6-5-7-11(12-8-13)10(9)4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 1,2-diethyl-3-isothiocyanatobenzene?
1,2-diethyl-3-isothiocyanatobenzene has a molecular weight of 191.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3-isothiocyanatobenzene is sourced from PubChem (CID 122700830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).