N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide

C10H10N2OS — CID 164955691

IUPACN-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide
SMILES[C-]#[N+]c1ccc(C(C)=NS(C)=O)cc1
InChIInChI=1S/C10H10N2OS/c1-8(12-14(3)13)9-4-6-10(11-2)7-5-9/h4-7H,1,3H3
InChIKeyBDFBTTKCCQTFHI-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.34
Rot. Bonds2

About N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide

N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide (PubChem CID 164955691) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide.

Molecular Properties

Compound NameN-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide
PubChem CID164955691
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC NameN-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide
SMILES[C-]#[N+]c1ccc(C(C)=NS(C)=O)cc1
InChIInChI=1S/C10H10N2OS/c1-8(12-14(3)13)9-4-6-10(11-2)7-5-9/h4-7H,1,3H3
InChIKeyBDFBTTKCCQTFHI-UHFFFAOYSA-N
XLogP2.34
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide?
The IUPAC name of N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide (CID 164955691) is N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide.
What is the SMILES notation for N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide?
The canonical SMILES for N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide is [C-]#[N+]c1ccc(C(C)=NS(C)=O)cc1.
What is the InChIKey of N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide?
The InChIKey is BDFBTTKCCQTFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-8(12-14(3)13)9-4-6-10(11-2)7-5-9/h4-7H,1,3H3.
What are the key properties of N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide?
N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide has a molecular weight of 206.27 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide is sourced from PubChem (CID 164955691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).