(S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide

C12H15N3OS — CID 163634014

IUPAC(S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1cccc2[nH]ncc12
InChIInChI=1S/C12H15N3OS/c1-12(2,3)17(16)14-7-9-5-4-6-11-10(9)8-13-15-11/h4-8H,1-3H3,(H,13,15)/t17-/m0/s1
InChIKeyHYNYIBWUHMPPEI-KRWDZBQOSA-N
MW249.34 g/mol
LogP2.44
Rot. Bonds2

About (S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide

(S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide (PubChem CID 163634014) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is (S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide
PubChem CID163634014
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name(S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1cccc2[nH]ncc12
InChIInChI=1S/C12H15N3OS/c1-12(2,3)17(16)14-7-9-5-4-6-11-10(9)8-13-15-11/h4-8H,1-3H3,(H,13,15)/t17-/m0/s1
InChIKeyHYNYIBWUHMPPEI-KRWDZBQOSA-N
XLogP2.44
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide (CID 163634014) is (S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N=Cc1cccc2[nH]ncc12.
What is the InChIKey of (S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is HYNYIBWUHMPPEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-12(2,3)17(16)14-7-9-5-4-6-11-10(9)8-13-15-11/h4-8H,1-3H3,(H,13,15)/t17-/m0/s1.
What are the key properties of (S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide?
(S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 249.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163634014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).