N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine

C9H15ClN2S2 — CID 112663010

IUPACN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine
SMILESCSCCN(C)Cc1nc(CCl)cs1
InChIInChI=1S/C9H15ClN2S2/c1-12(3-4-13-2)6-9-11-8(5-10)7-14-9/h7H,3-6H2,1-2H3
InChIKeyDNQZCOVNPBERIW-UHFFFAOYSA-N
MW250.82 g/mol
LogP2.68
Rot. Bonds6

About N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine

N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine (PubChem CID 112663010) has the molecular formula C9H15ClN2S2 and a molecular weight of 250.82 g/mol. Its IUPAC name is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine
PubChem CID112663010
Molecular FormulaC9H15ClN2S2
Molecular Weight250.82 g/mol
Exact Mass250.04
IUPAC NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine
SMILESCSCCN(C)Cc1nc(CCl)cs1
InChIInChI=1S/C9H15ClN2S2/c1-12(3-4-13-2)6-9-11-8(5-10)7-14-9/h7H,3-6H2,1-2H3
InChIKeyDNQZCOVNPBERIW-UHFFFAOYSA-N
XLogP2.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.82
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine
CID 61428998
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112663022
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol
CID 79390196
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 61413078
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylpropan-2-amine
CID 43138343
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine
CID 63965544
1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine
CID 61416017
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 55012448
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol
CID 104553242
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-2-methoxyethanamine
CID 61446641
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine
CID 61428899
N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3-methoxy-N-methylpropan-1-amine
CID 63009656

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine?
The IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine (CID 112663010) is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine.
What is the SMILES notation for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine?
The canonical SMILES for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine is CSCCN(C)Cc1nc(CCl)cs1.
What is the InChIKey of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine?
The InChIKey is DNQZCOVNPBERIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2S2/c1-12(3-4-13-2)6-9-11-8(5-10)7-14-9/h7H,3-6H2,1-2H3.
What are the key properties of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine?
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine has a molecular weight of 250.82 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine is sourced from PubChem (CID 112663010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).