1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride

C15H11Cl2NS2 — CID 161477186

IUPAC1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride
SMILESS=C(Cl)Cl.S=C=Nc1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C14H11NS.CCl2S/c16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;2-1(3)4/h1-4,7-8,10H,5-6H2;
InChIKeyWDWGUXICDCZIID-UHFFFAOYSA-N
MW340.30 g/mol
LogP6.20
Rot. Bonds2

About 1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride

1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride (PubChem CID 161477186) has the molecular formula C15H11Cl2NS2 and a molecular weight of 340.30 g/mol. Its IUPAC name is 1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride.

Molecular Properties

Compound Name1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride
PubChem CID161477186
Molecular FormulaC15H11Cl2NS2
Molecular Weight340.30 g/mol
Exact Mass338.97
IUPAC Name1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride
SMILESS=C(Cl)Cl.S=C=Nc1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C14H11NS.CCl2S/c16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;2-1(3)4/h1-4,7-8,10H,5-6H2;
InChIKeyWDWGUXICDCZIID-UHFFFAOYSA-N
XLogP6.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.30
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-cyclopropyl-4-isocyanatonaphthalene
CID 134246857
4-isothiocyanatonaphthalen-1-ol
CID 20745823
2-chloro-N'-(4-cyclopropylnaphthalen-1-yl)ethanimidamide
CID 169365351
(4-cyclopropylnaphthalen-1-yl)carbamic acid
CID 151361563
1-(chloromethyl)-4-cyclohexylnaphthalene
CID 23346480
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
2-(4-cyclopropylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane
CID 175050333
1-chloro-3-isothiocyanato-2-methoxybenzene
CID 15743773
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazole
CID 134256996
1-bromo-4-cycloheptylnaphthalene
CID 91324562
magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride
CID 161011551

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride?
The IUPAC name of 1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride (CID 161477186) is 1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride.
What is the SMILES notation for 1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride?
The canonical SMILES for 1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride is S=C(Cl)Cl.S=C=Nc1ccc(C2CC2)c2ccccc12.
What is the InChIKey of 1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride?
The InChIKey is WDWGUXICDCZIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS.CCl2S/c16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;2-1(3)4/h1-4,7-8,10H,5-6H2;.
What are the key properties of 1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride?
1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride has a molecular weight of 340.30 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride is sourced from PubChem (CID 161477186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).