CID 169431797

C15H26BN2S — CID 169431797

IUPAC—
SMILESC.CC.[B].[H][2H].c1ccc2c(c1)CCC2NC1=NCCS1
InChIInChI=1S/C12H14N2S.C2H6.CH4.B.H2/c1-2-4-10-9(3-1)5-6-11(10)14-12-13-7-8-15-12;1-2;;;/h1-4,11H,5-8H2,(H,13,14);1-2H3;1H4;;1H/i;;;;1+1
InChIKeyUPMMBBDSVHTEIT-RCUQKECRSA-N
MW278.27 g/mol
LogP3.89
Rot. Bonds1

About CID 169431797

CID 169431797 (PubChem CID 169431797) has the molecular formula C15H26BN2S and a molecular weight of 278.27 g/mol.

Molecular Properties

Compound NameCID 169431797
PubChem CID169431797
Molecular FormulaC15H26BN2S
Molecular Weight278.27 g/mol
Exact Mass278.20
IUPAC Name—
SMILESC.CC.[B].[H][2H].c1ccc2c(c1)CCC2NC1=NCCS1
InChIInChI=1S/C12H14N2S.C2H6.CH4.B.H2/c1-2-4-10-9(3-1)5-6-11(10)14-12-13-7-8-15-12;1-2;;;/h1-4,11H,5-8H2,(H,13,14);1-2H3;1H4;;1H/i;;;;1+1
InChIKeyUPMMBBDSVHTEIT-RCUQKECRSA-N
XLogP3.89
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile
CID 159776564
N-(2,3-dihydro-1H-inden-1-yl)-1-methyl-4,5-dihydroimidazol-2-amine
CID 59848156
N-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 18627798
N-(2,6-dibromophenyl)-2,3-dihydro-1H-inden-1-amine
CID 107597542
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrol-5-amine
CID 2123116
N-(2,3-dimethylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 43196442
[2-(2,3-dihydro-1H-inden-1-ylamino)-4,5-dihydroimidazol-1-yl]-phenylmethanone
CID 23460034
N-(2,3-dihydro-1H-inden-1-yl)-6-fluoropyridin-2-amine
CID 115591065
N-(2,3-dihydro-1H-inden-1-yl)-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 154795334
N-(2,3-dihydro-1H-inden-1-yl)-5-(4-methylphenyl)pyridin-2-amine
CID 46207514
N-(2,3-dihydro-1H-inden-1-yl)-6-methoxy-1,4-dihydroquinazolin-2-amine
CID 11988634
5-chloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 169260324

Frequently Asked Questions

What is the IUPAC name of CID 169431797?
The IUPAC name of CID 169431797 (CID 169431797) is not available.
What is the SMILES notation for CID 169431797?
The canonical SMILES for CID 169431797 is C.CC.[B].[H][2H].c1ccc2c(c1)CCC2NC1=NCCS1.
What is the InChIKey of CID 169431797?
The InChIKey is UPMMBBDSVHTEIT-RCUQKECRSA-N. The full InChI is InChI=1S/C12H14N2S.C2H6.CH4.B.H2/c1-2-4-10-9(3-1)5-6-11(10)14-12-13-7-8-15-12;1-2;;;/h1-4,11H,5-8H2,(H,13,14);1-2H3;1H4;;1H/i;;;;1+1.
What are the key properties of CID 169431797?
CID 169431797 has a molecular weight of 278.27 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169431797 is sourced from PubChem (CID 169431797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).