CID 174045172

C13H23BN2S — CID 174045172

IUPAC—
SMILES[B]C1CCCC2C(C1)S/C(=N\CC)N2C(C)C
InChIInChI=1S/C13H23BN2S/c1-4-15-13-16(9(2)3)11-7-5-6-10(14)8-12(11)17-13/h9-12H,4-8H2,1-3H3/b15-13-
InChIKeyANIRDZFRIULBGB-SQFISAMPSA-N
MW250.22 g/mol
LogP3.09
Rot. Bonds2

About CID 174045172

CID 174045172 (PubChem CID 174045172) has the molecular formula C13H23BN2S and a molecular weight of 250.22 g/mol.

Molecular Properties

Compound NameCID 174045172
PubChem CID174045172
Molecular FormulaC13H23BN2S
Molecular Weight250.22 g/mol
Exact Mass250.17
IUPAC Name—
SMILES[B]C1CCCC2C(C1)S/C(=N\CC)N2C(C)C
InChIInChI=1S/C13H23BN2S/c1-4-15-13-16(9(2)3)11-7-5-6-10(14)8-12(11)17-13/h9-12H,4-8H2,1-3H3/b15-13-
InChIKeyANIRDZFRIULBGB-SQFISAMPSA-N
XLogP3.09
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 53.09
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'}

Analyze CID 174045172 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]thiazol-2-imine
CID 147739956
CID 149337561
CID 149337561
CID 173809971
CID 173809971
CID 173810011
CID 173810011
CID 173890807
CID 173890807
CID 173968717
CID 173968717
CID 173968730
CID 173968730
CID 173968748
CID 173968748
CID 174023907
CID 174023907
CID 174045163
CID 174045163
CID 174045701
CID 174045701

Frequently Asked Questions

What is the IUPAC name of CID 174045172?
The IUPAC name of CID 174045172 (CID 174045172) is not available.
What is the SMILES notation for CID 174045172?
The canonical SMILES for CID 174045172 is [B]C1CCCC2C(C1)S/C(=N\CC)N2C(C)C.
What is the InChIKey of CID 174045172?
The InChIKey is ANIRDZFRIULBGB-SQFISAMPSA-N. The full InChI is InChI=1S/C13H23BN2S/c1-4-15-13-16(9(2)3)11-7-5-6-10(14)8-12(11)17-13/h9-12H,4-8H2,1-3H3/b15-13-.
What are the key properties of CID 174045172?
CID 174045172 has a molecular weight of 250.22 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045172 is sourced from PubChem (CID 174045172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).