CID 174045163

C16H29BN2S — CID 174045163

IUPAC—
SMILES[B]C1CCCCCCC2C(C1)S/C(=N\CC)N2C(C)C
InChIInChI=1S/C16H29BN2S/c1-4-18-16-19(12(2)3)14-10-8-6-5-7-9-13(17)11-15(14)20-16/h12-15H,4-11H2,1-3H3/b18-16-
InChIKeySVRDYDOMYQIODL-VLGSPTGOSA-N
MW292.30 g/mol
LogP4.26
Rot. Bonds2

About CID 174045163

CID 174045163 (PubChem CID 174045163) has the molecular formula C16H29BN2S and a molecular weight of 292.30 g/mol.

Molecular Properties

Compound NameCID 174045163
PubChem CID174045163
Molecular FormulaC16H29BN2S
Molecular Weight292.30 g/mol
Exact Mass292.21
IUPAC Name—
SMILES[B]C1CCCCCCC2C(C1)S/C(=N\CC)N2C(C)C
InChIInChI=1S/C16H29BN2S/c1-4-18-16-19(12(2)3)14-10-8-6-5-7-9-13(17)11-15(14)20-16/h12-15H,4-11H2,1-3H3/b18-16-
InChIKeySVRDYDOMYQIODL-VLGSPTGOSA-N
XLogP4.26
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 54.26
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

(9aR)-N,1-dimethyl-5,6,7,8,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a]azepin-3-imine
CID 141836939
N,3-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]thiazol-2-imine
CID 155448857
N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine
CID 166733007
10-iodo-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine
CID 166800438
(9aS)-N,3-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]thiazol-2-imine
CID 167109729
N,3-di(propan-2-yl)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]thiazol-2-imine
CID 167242586
CID 173809942
CID 173809942
CID 173809971
CID 173809971
CID 173810011
CID 173810011
CID 173968717
CID 173968717
CID 173968748
CID 173968748
CID 174023907
CID 174023907

Frequently Asked Questions

What is the IUPAC name of CID 174045163?
The IUPAC name of CID 174045163 (CID 174045163) is not available.
What is the SMILES notation for CID 174045163?
The canonical SMILES for CID 174045163 is [B]C1CCCCCCC2C(C1)S/C(=N\CC)N2C(C)C.
What is the InChIKey of CID 174045163?
The InChIKey is SVRDYDOMYQIODL-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H29BN2S/c1-4-18-16-19(12(2)3)14-10-8-6-5-7-9-13(17)11-15(14)20-16/h12-15H,4-11H2,1-3H3/b18-16-.
What are the key properties of CID 174045163?
CID 174045163 has a molecular weight of 292.30 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045163 is sourced from PubChem (CID 174045163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).