1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane

C14H18N2O2S — CID 174796338

IUPAC1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane
SMILESCC(C)c1ccccc1C(C)C.O=C=NSN=C=O
InChIInChI=1S/C12H18.C2N2O2S/c1-9(2)11-7-5-6-8-12(11)10(3)4;5-1-3-7-4-2-6/h5-10H,1-4H3;
InChIKeyNMNKQKFIWYQNLN-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.15
Rot. Bonds4

About 1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane

1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane (PubChem CID 174796338) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane.

Molecular Properties

Compound Name1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane
PubChem CID174796338
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane
SMILESCC(C)c1ccccc1C(C)C.O=C=NSN=C=O
InChIInChI=1S/C12H18.C2N2O2S/c1-9(2)11-7-5-6-8-12(11)10(3)4;5-1-3-7-4-2-6/h5-10H,1-4H3;
InChIKeyNMNKQKFIWYQNLN-UHFFFAOYSA-N
XLogP4.15
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane?
The IUPAC name of 1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane (CID 174796338) is 1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane.
What is the SMILES notation for 1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane?
The canonical SMILES for 1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane is CC(C)c1ccccc1C(C)C.O=C=NSN=C=O.
What is the InChIKey of 1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane?
The InChIKey is NMNKQKFIWYQNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C2N2O2S/c1-9(2)11-7-5-6-8-12(11)10(3)4;5-1-3-7-4-2-6/h5-10H,1-4H3;.
What are the key properties of 1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane?
1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane has a molecular weight of 278.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane is sourced from PubChem (CID 174796338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).