CID 174496529

C12H20N3O2S- — CID 174496529

IUPAC—
SMILESCc1ccc(N2CCNCC2)cc1C.NS(=O)[O-]
InChIInChI=1S/C12H18N2.H3NO2S/c1-10-3-4-12(9-11(10)2)14-7-5-13-6-8-14;1-4(2)3/h3-4,9,13H,5-8H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyXDDYSYLDZGAANY-UHFFFAOYSA-M
MW270.38 g/mol
LogP0.45
Rot. Bonds1

About CID 174496529

CID 174496529 (PubChem CID 174496529) has the molecular formula C12H20N3O2S- and a molecular weight of 270.38 g/mol.

Molecular Properties

Compound NameCID 174496529
PubChem CID174496529
Molecular FormulaC12H20N3O2S-
Molecular Weight270.38 g/mol
Exact Mass270.13
IUPAC Name—
SMILESCc1ccc(N2CCNCC2)cc1C.NS(=O)[O-]
InChIInChI=1S/C12H18N2.H3NO2S/c1-10-3-4-12(9-11(10)2)14-7-5-13-6-8-14;1-4(2)3/h3-4,9,13H,5-8H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyXDDYSYLDZGAANY-UHFFFAOYSA-M
XLogP0.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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(2-methyl-5-piperazin-1-ylphenyl)methanol
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2-methyl-5-piperazin-1-ylbenzonitrile
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1-(3-methyl-4-nitrophenyl)-1,4-diazepane
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1-(3,4-dimethylphenyl)-1,4-diazocan-5-one
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1-(3,4-dimethylphenyl)piperidin-4-one
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4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 174496529?
The IUPAC name of CID 174496529 (CID 174496529) is not available.
What is the SMILES notation for CID 174496529?
The canonical SMILES for CID 174496529 is Cc1ccc(N2CCNCC2)cc1C.NS(=O)[O-].
What is the InChIKey of CID 174496529?
The InChIKey is XDDYSYLDZGAANY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2.H3NO2S/c1-10-3-4-12(9-11(10)2)14-7-5-13-6-8-14;1-4(2)3/h3-4,9,13H,5-8H2,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 174496529?
CID 174496529 has a molecular weight of 270.38 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174496529 is sourced from PubChem (CID 174496529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).