4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine

C11H16Cl2N2S — CID 107399733

IUPAC4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine
SMILESCCN(CC1CCC1)c1nc(Cl)c(CCl)s1
InChIInChI=1S/C11H16Cl2N2S/c1-2-15(7-8-4-3-5-8)11-14-10(13)9(6-12)16-11/h8H,2-7H2,1H3
InChIKeyMZIVWEKZEQSJEG-UHFFFAOYSA-N
MW279.24 g/mol
LogP4.16
Rot. Bonds5

About 4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine

4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine (PubChem CID 107399733) has the molecular formula C11H16Cl2N2S and a molecular weight of 279.24 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine
PubChem CID107399733
Molecular FormulaC11H16Cl2N2S
Molecular Weight279.24 g/mol
Exact Mass278.04
IUPAC Name4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine
SMILESCCN(CC1CCC1)c1nc(Cl)c(CCl)s1
InChIInChI=1S/C11H16Cl2N2S/c1-2-15(7-8-4-3-5-8)11-14-10(13)9(6-12)16-11/h8H,2-7H2,1H3
InChIKeyMZIVWEKZEQSJEG-UHFFFAOYSA-N
XLogP4.16
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 54.16
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

4-chloro-5-(chloromethyl)-N-(cyclopentylmethyl)-N-methyl-1,3-thiazol-2-amine
CID 80688509
4-chloro-5-(chloromethyl)-N,N-dipropyl-1,3-thiazol-2-amine
CID 80688224
4-chloro-5-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-thiazol-2-amine
CID 80687134
4-tert-butyl-N-(cyclobutylmethyl)-N-ethyl-5-(ethylaminomethyl)-1,3-thiazol-2-amine
CID 107402320
N-(cyclobutylmethyl)-5-[(cyclopropylamino)methyl]-N-ethyl-4-propan-2-yl-1,3-thiazol-2-amine
CID 107402319
6-chloro-2-N-(cyclobutylmethyl)-2-N-ethyl-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 107400373
N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine
CID 80687396
4-chloro-5-(chloromethyl)-N-methyl-N-(oxan-4-yl)-1,3-thiazol-2-amine
CID 80687484
4-chloro-5-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methyl-1,3-thiazol-2-amine
CID 80687320
[4-chloro-2-[cyclopentyl(ethyl)amino]-1,3-thiazol-5-yl]methanol
CID 80692298
6-(chloromethyl)-N-(cyclobutylmethyl)-N-ethylpyrazin-2-amine
CID 107400699
4,6-dichloro-N-(cyclopropylmethyl)-N-ethyl-1,3,5-triazin-2-amine
CID 63956099

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine?
The IUPAC name of 4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine (CID 107399733) is 4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine is CCN(CC1CCC1)c1nc(Cl)c(CCl)s1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine?
The InChIKey is MZIVWEKZEQSJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2S/c1-2-15(7-8-4-3-5-8)11-14-10(13)9(6-12)16-11/h8H,2-7H2,1H3.
What are the key properties of 4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine?
4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine has a molecular weight of 279.24 g/mol, XLogP of 4.16, 5 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-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 107399733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).