CID 174045701

C15H27BN2S — CID 174045701

IUPAC—
SMILES[B]C1CCCCCC2C(C1)S/C(=N\CC)N2C(C)C
InChIInChI=1S/C15H27BN2S/c1-4-17-15-18(11(2)3)13-9-7-5-6-8-12(16)10-14(13)19-15/h11-14H,4-10H2,1-3H3/b17-15-
InChIKeyDEWCOOYIXJKUNE-ICFOKQHNSA-N
MW278.27 g/mol
LogP3.87
Rot. Bonds2

About CID 174045701

CID 174045701 (PubChem CID 174045701) has the molecular formula C15H27BN2S and a molecular weight of 278.27 g/mol.

Molecular Properties

Compound NameCID 174045701
PubChem CID174045701
Molecular FormulaC15H27BN2S
Molecular Weight278.27 g/mol
Exact Mass278.20
IUPAC Name—
SMILES[B]C1CCCCCC2C(C1)S/C(=N\CC)N2C(C)C
InChIInChI=1S/C15H27BN2S/c1-4-17-15-18(11(2)3)13-9-7-5-6-8-12(16)10-14(13)19-15/h11-14H,4-10H2,1-3H3/b17-15-
InChIKeyDEWCOOYIXJKUNE-ICFOKQHNSA-N
XLogP3.87
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.87
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

(8aS)-N-octyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine
CID 138692868
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 173965248
CID 173965248
CID 173968717
CID 173968717
CID 173968730
CID 173968730

Frequently Asked Questions

What is the IUPAC name of CID 174045701?
The IUPAC name of CID 174045701 (CID 174045701) is not available.
What is the SMILES notation for CID 174045701?
The canonical SMILES for CID 174045701 is [B]C1CCCCCC2C(C1)S/C(=N\CC)N2C(C)C.
What is the InChIKey of CID 174045701?
The InChIKey is DEWCOOYIXJKUNE-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H27BN2S/c1-4-17-15-18(11(2)3)13-9-7-5-6-8-12(16)10-14(13)19-15/h11-14H,4-10H2,1-3H3/b17-15-.
What are the key properties of CID 174045701?
CID 174045701 has a molecular weight of 278.27 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045701 is sourced from PubChem (CID 174045701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).