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

C12H21ClN2S — CID 23131085

IUPACN,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine
SMILESCCCC/N=c1\scc(CCl)n1CCCC
InChIInChI=1S/C12H21ClN2S/c1-3-5-7-14-12-15(8-6-4-2)11(9-13)10-16-12/h10H,3-9H2,1-2H3/b14-12-
InChIKeyNIRMTTAEEKJPPK-OWBHPGMISA-N
MW260.83 g/mol
LogP3.79
Rot. Bonds7

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

N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine (PubChem CID 23131085) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine
PubChem CID23131085
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC NameN,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine
SMILESCCCC/N=c1\scc(CCl)n1CCCC
InChIInChI=1S/C12H21ClN2S/c1-3-5-7-14-12-15(8-6-4-2)11(9-13)10-16-12/h10H,3-9H2,1-2H3/b14-12-
InChIKeyNIRMTTAEEKJPPK-OWBHPGMISA-N
XLogP3.79
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.79
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'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine?
The IUPAC name of N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine (CID 23131085) is N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine?
The canonical SMILES for N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine is CCCC/N=c1\scc(CCl)n1CCCC.
What is the InChIKey of N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine?
The InChIKey is NIRMTTAEEKJPPK-OWBHPGMISA-N. The full InChI is InChI=1S/C12H21ClN2S/c1-3-5-7-14-12-15(8-6-4-2)11(9-13)10-16-12/h10H,3-9H2,1-2H3/b14-12-.
What are the key properties of N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine?
N,3-dibutyl-4-(chloromethyl)-1,3-thiazol-2-imine has a molecular weight of 260.83 g/mol, XLogP of 3.79, 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 is sourced from PubChem (CID 23131085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).