N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine

C11H16Cl2N2S — CID 80687396

IUPACN-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine
SMILESCCCCN(c1nc(Cl)c(CCl)s1)C1CC1
InChIInChI=1S/C11H16Cl2N2S/c1-2-3-6-15(8-4-5-8)11-14-10(13)9(7-12)16-11/h8H,2-7H2,1H3
InChIKeyUDRYODXRALTCAA-UHFFFAOYSA-N
MW279.24 g/mol
LogP4.30
Rot. Bonds6

About N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine

N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine (PubChem CID 80687396) has the molecular formula C11H16Cl2N2S and a molecular weight of 279.24 g/mol. Its IUPAC name is N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine
PubChem CID80687396
Molecular FormulaC11H16Cl2N2S
Molecular Weight279.24 g/mol
Exact Mass278.04
IUPAC NameN-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine
SMILESCCCCN(c1nc(Cl)c(CCl)s1)C1CC1
InChIInChI=1S/C11H16Cl2N2S/c1-2-3-6-15(8-4-5-8)11-14-10(13)9(7-12)16-11/h8H,2-7H2,1H3
InChIKeyUDRYODXRALTCAA-UHFFFAOYSA-N
XLogP4.30
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 54.30
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,N-dipropyl-1,3-thiazol-2-amine
CID 80688224
5-(aminomethyl)-N-butyl-N-cyclopropyl-4-propyl-1,3-thiazol-2-amine
CID 62767526
4-chloro-5-(chloromethyl)-N-methyl-N-pentyl-1,3-thiazol-2-amine
CID 80687939
N-butyl-N-cyclopropyl-4-(methoxymethyl)-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 107510022
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
4-chloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-1,3-thiazol-2-amine
CID 107399733
5-(aminomethyl)-N-cyclopropyl-4-ethyl-N-propyl-1,3-thiazol-2-amine
CID 62768827
4-chloro-5-(chloromethyl)-N-(cyclopentylmethyl)-N-methyl-1,3-thiazol-2-amine
CID 80688509
2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107509013
2-N-butyl-2-N-cyclopropyl-4-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977234

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine?
The IUPAC name of N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine (CID 80687396) is N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine?
The canonical SMILES for N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine is CCCCN(c1nc(Cl)c(CCl)s1)C1CC1.
What is the InChIKey of N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine?
The InChIKey is UDRYODXRALTCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2S/c1-2-3-6-15(8-4-5-8)11-14-10(13)9(7-12)16-11/h8H,2-7H2,1H3.
What are the key properties of N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine?
N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine has a molecular weight of 279.24 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-5-(chloromethyl)-N-cyclopropyl-1,3-thiazol-2-amine is sourced from PubChem (CID 80687396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).