CID 147424819

C12H21BN2S — CID 147424819

IUPAC—
SMILES[B]C1(C)CCCCC2C(C1)S/C(=N\C)N2C
InChIInChI=1S/C12H21BN2S/c1-12(13)7-5-4-6-9-10(8-12)16-11(14-2)15(9)3/h9-10H,4-8H2,1-3H3/b14-11-
InChIKeyQXMRHVURNMACMS-KAMYIIQDSA-N
MW236.19 g/mol
LogP2.70
Rot. Bonds

About CID 147424819

CID 147424819 (PubChem CID 147424819) has the molecular formula C12H21BN2S and a molecular weight of 236.19 g/mol.

Molecular Properties

Compound NameCID 147424819
PubChem CID147424819
Molecular FormulaC12H21BN2S
Molecular Weight236.19 g/mol
Exact Mass236.15
IUPAC Name—
SMILES[B]C1(C)CCCCC2C(C1)S/C(=N\C)N2C
InChIInChI=1S/C12H21BN2S/c1-12(13)7-5-4-6-9-10(8-12)16-11(14-2)15(9)3/h9-10H,4-8H2,1-3H3/b14-11-
InChIKeyQXMRHVURNMACMS-KAMYIIQDSA-N
XLogP2.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 149337561
CID 149337561
N,3-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]thiazol-2-imine
CID 155448857
3,5,9-Trimethyl-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadec-6-ene
CID 166733166
(9aS)-N,3-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]thiazol-2-imine
CID 167109729
8-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]thiazol-2-imine
CID 167191017
N,3-di(propan-2-yl)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]thiazol-2-imine
CID 167242586
11-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,11,12,12a-decahydro-3aH-cycloundeca[d][1,3]thiazol-2-imine
CID 169698041
CID 173809942
CID 173809942
CID 173810011
CID 173810011
CID 173890807
CID 173890807
CID 173965248
CID 173965248
CID 173968717
CID 173968717

Frequently Asked Questions

What is the IUPAC name of CID 147424819?
The IUPAC name of CID 147424819 (CID 147424819) is not available.
What is the SMILES notation for CID 147424819?
The canonical SMILES for CID 147424819 is [B]C1(C)CCCCC2C(C1)S/C(=N\C)N2C.
What is the InChIKey of CID 147424819?
The InChIKey is QXMRHVURNMACMS-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H21BN2S/c1-12(13)7-5-4-6-9-10(8-12)16-11(14-2)15(9)3/h9-10H,4-8H2,1-3H3/b14-11-.
What are the key properties of CID 147424819?
CID 147424819 has a molecular weight of 236.19 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147424819 is sourced from PubChem (CID 147424819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).