isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene

C17H24N2O2S — CID 175297921

IUPACisocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)cc(C(C)C)c1.O=C=NSN=C=O
InChIInChI=1S/C15H24.C2N2O2S/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6;5-1-3-7-4-2-6/h7-12H,1-6H3;
InChIKeyBYWBNFGHZXZPRB-UHFFFAOYSA-N
MW320.46 g/mol
LogP5.28
Rot. Bonds5

About isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene

isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene (PubChem CID 175297921) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Nameisocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene
PubChem CID175297921
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Nameisocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)cc(C(C)C)c1.O=C=NSN=C=O
InChIInChI=1S/C15H24.C2N2O2S/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6;5-1-3-7-4-2-6/h7-12H,1-6H3;
InChIKeyBYWBNFGHZXZPRB-UHFFFAOYSA-N
XLogP5.28
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 55.28
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 isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene (CID 175297921) is isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene is CC(C)c1cc(C(C)C)cc(C(C)C)c1.O=C=NSN=C=O.
What is the InChIKey of isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene?
The InChIKey is BYWBNFGHZXZPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C2N2O2S/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6;5-1-3-7-4-2-6/h7-12H,1-6H3;.
What are the key properties of isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene?
isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene has a molecular weight of 320.46 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 175297921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).