N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide

C12H16N2O2S2 — CID 4996777

IUPACN,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(N=C=S)c1
InChIInChI=1S/C12H16N2O2S2/c1-4-14(5-2)18(15,16)11-7-6-10(3)12(8-11)13-9-17/h6-8H,4-5H2,1-3H3
InChIKeyJOVGKZWHXZOCKO-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.76
Rot. Bonds5

About N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide

N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide (PubChem CID 4996777) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide
PubChem CID4996777
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC NameN,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(N=C=S)c1
InChIInChI=1S/C12H16N2O2S2/c1-4-14(5-2)18(15,16)11-7-6-10(3)12(8-11)13-9-17/h6-8H,4-5H2,1-3H3
InChIKeyJOVGKZWHXZOCKO-UHFFFAOYSA-N
XLogP2.76
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide (CID 4996777) is N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C)c(N=C=S)c1.
What is the InChIKey of N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide?
The InChIKey is JOVGKZWHXZOCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-4-14(5-2)18(15,16)11-7-6-10(3)12(8-11)13-9-17/h6-8H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide?
N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide has a molecular weight of 284.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide is sourced from PubChem (CID 4996777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).