N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride

C12H22Cl2N2S — CID 23131084

IUPACN,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride
SMILESCCCC/N=c1\scc(CCl)n1CCCC.Cl
InChIInChI=1S/C12H21ClN2S.ClH/c1-3-5-7-14-12-15(8-6-4-2)11(9-13)10-16-12;/h10H,3-9H2,1-2H3;1H/b14-12-;
InChIKeyPTBNMRGOBCPBBC-CTMPBGLUSA-N
MW297.30 g/mol
LogP4.21
Rot. Bonds7

About N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride

N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride (PubChem CID 23131084) has the molecular formula C12H22Cl2N2S and a molecular weight of 297.30 g/mol. Its IUPAC name is N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride.

Molecular Properties

Compound NameN,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride
PubChem CID23131084
Molecular FormulaC12H22Cl2N2S
Molecular Weight297.30 g/mol
Exact Mass296.09
IUPAC NameN,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride
SMILESCCCC/N=c1\scc(CCl)n1CCCC.Cl
InChIInChI=1S/C12H21ClN2S.ClH/c1-3-5-7-14-12-15(8-6-4-2)11(9-13)10-16-12;/h10H,3-9H2,1-2H3;1H/b14-12-;
InChIKeyPTBNMRGOBCPBBC-CTMPBGLUSA-N
XLogP4.21
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride?
The IUPAC name of N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride (CID 23131084) is N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride.
What is the SMILES notation for N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride?
The canonical SMILES for N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride is CCCC/N=c1\scc(CCl)n1CCCC.Cl.
What is the InChIKey of N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride?
The InChIKey is PTBNMRGOBCPBBC-CTMPBGLUSA-N. The full InChI is InChI=1S/C12H21ClN2S.ClH/c1-3-5-7-14-12-15(8-6-4-2)11(9-13)10-16-12;/h10H,3-9H2,1-2H3;1H/b14-12-;.
What are the key properties of N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride?
N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride has a molecular weight of 297.30 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine;hydrochloride is sourced from PubChem (CID 23131084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).