CID 178116967

C9H18BN2OS — CID 178116967

IUPAC—
SMILESC[B]CCN1CCN(C(=O)CS)CC1
InChIInChI=1S/C9H18BN2OS/c1-10-2-3-11-4-6-12(7-5-11)9(13)8-14/h14H,2-8H2,1H3
InChIKeyVSMBHOMIMLJJDQ-UHFFFAOYSA-N
MW213.13 g/mol
LogP0.23
Rot. Bonds4

About CID 178116967

CID 178116967 (PubChem CID 178116967) has the molecular formula C9H18BN2OS and a molecular weight of 213.13 g/mol.

Molecular Properties

Compound NameCID 178116967
PubChem CID178116967
Molecular FormulaC9H18BN2OS
Molecular Weight213.13 g/mol
Exact Mass213.12
IUPAC Name—
SMILESC[B]CCN1CCN(C(=O)CS)CC1
InChIInChI=1S/C9H18BN2OS/c1-10-2-3-11-4-6-12(7-5-11)9(13)8-14/h14H,2-8H2,1H3
InChIKeyVSMBHOMIMLJJDQ-UHFFFAOYSA-N
XLogP0.23
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.13
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one
CID 115267934
1-(aziridin-1-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 89072510
ethane;1-(4-propylpiperazin-1-yl)propan-1-one
CID 171788369
1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone
CID 172877929
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone
CID 145342591
1-[4-[(4-propylpiperazin-1-yl)methyl]piperazin-1-yl]propan-1-one
CID 178000242
1-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 178104609
4-propylpiperazine-1-carboxamide
CID 16792615
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 59468982
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976

Frequently Asked Questions

What is the IUPAC name of CID 178116967?
The IUPAC name of CID 178116967 (CID 178116967) is not available.
What is the SMILES notation for CID 178116967?
The canonical SMILES for CID 178116967 is C[B]CCN1CCN(C(=O)CS)CC1.
What is the InChIKey of CID 178116967?
The InChIKey is VSMBHOMIMLJJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BN2OS/c1-10-2-3-11-4-6-12(7-5-11)9(13)8-14/h14H,2-8H2,1H3.
What are the key properties of CID 178116967?
CID 178116967 has a molecular weight of 213.13 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178116967 is sourced from PubChem (CID 178116967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).