4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine

C13H13Cl3N2S — CID 80688239

IUPAC4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine
SMILESCC(c1cccc(Cl)c1)N(C)c1nc(Cl)c(CCl)s1
InChIInChI=1S/C13H13Cl3N2S/c1-8(9-4-3-5-10(15)6-9)18(2)13-17-12(16)11(7-14)19-13/h3-6,8H,7H2,1-2H3
InChIKeyZZNACRPEMUUXDI-UHFFFAOYSA-N
MW335.69 g/mol
LogP5.39
Rot. Bonds4

About 4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine

4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine (PubChem CID 80688239) has the molecular formula C13H13Cl3N2S and a molecular weight of 335.69 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine
PubChem CID80688239
Molecular FormulaC13H13Cl3N2S
Molecular Weight335.69 g/mol
Exact Mass333.99
IUPAC Name4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine
SMILESCC(c1cccc(Cl)c1)N(C)c1nc(Cl)c(CCl)s1
InChIInChI=1S/C13H13Cl3N2S/c1-8(9-4-3-5-10(15)6-9)18(2)13-17-12(16)11(7-14)19-13/h3-6,8H,7H2,1-2H3
InChIKeyZZNACRPEMUUXDI-UHFFFAOYSA-N
XLogP5.39
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.69
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-N,4-dimethyl-5-(methylaminomethyl)-1,3-thiazol-2-amine
CID 62985300
[4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-5-yl]methanol
CID 80693639
2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424410
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine
CID 62978324
6-chloro-4-N-[1-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine
CID 47283103
5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957675
2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 62985295
[2-[1-(4-chlorophenyl)ethyl-methylamino]-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 79396955
6-(aminomethyl)-5-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylpyridin-2-amine
CID 62984551
[6-[1-(3-chlorophenyl)ethyl-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]methanol
CID 62979731
6-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
CID 62985307
1-(3-chlorophenyl)-N-[(5-chloro-1,2,4-thiadiazol-3-yl)methyl]-N-methylethanamine
CID 71866140

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine (CID 80688239) is 4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine is CC(c1cccc(Cl)c1)N(C)c1nc(Cl)c(CCl)s1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine?
The InChIKey is ZZNACRPEMUUXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2S/c1-8(9-4-3-5-10(15)6-9)18(2)13-17-12(16)11(7-14)19-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine?
4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine has a molecular weight of 335.69 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 80688239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).