4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine

C11H12Cl2N2S2 — CID 114082857

IUPAC4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine
SMILESNCCCCc1nc(-c2cc(Cl)sc2Cl)cs1
InChIInChI=1S/C11H12Cl2N2S2/c12-9-5-7(11(13)17-9)8-6-16-10(15-8)3-1-2-4-14/h5-6H,1-4,14H2
InChIKeyVVVZZHXTECBXNU-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.46
Rot. Bonds5

About 4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine

4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine (PubChem CID 114082857) has the molecular formula C11H12Cl2N2S2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine
PubChem CID114082857
Molecular FormulaC11H12Cl2N2S2
Molecular Weight307.27 g/mol
Exact Mass305.98
IUPAC Name4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine
SMILESNCCCCc1nc(-c2cc(Cl)sc2Cl)cs1
InChIInChI=1S/C11H12Cl2N2S2/c12-9-5-7(11(13)17-9)8-6-16-10(15-8)3-1-2-4-14/h5-6H,1-4,14H2
InChIKeyVVVZZHXTECBXNU-UHFFFAOYSA-N
XLogP4.46
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-amine
CID 959110
3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62666679
N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558434
N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 114083008
1-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine
CID 114082841
3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62668340
5-(2,5-dichlorothiophen-3-yl)pentan-1-amine
CID 65305801
4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine
CID 96661117
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]pentanamide
CID 4145582
N'-[2-[4-[2-[2-(2-aminoethylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]ethane-1,2-diamine
CID 10735945
3-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]propan-1-ol
CID 82121362
2-[4-(2,5-dibromophenyl)-1,3-thiazol-2-yl]ethanamine
CID 5207559

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
The IUPAC name of 4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine (CID 114082857) is 4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
The canonical SMILES for 4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine is NCCCCc1nc(-c2cc(Cl)sc2Cl)cs1.
What is the InChIKey of 4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
The InChIKey is VVVZZHXTECBXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2S2/c12-9-5-7(11(13)17-9)8-6-16-10(15-8)3-1-2-4-14/h5-6H,1-4,14H2.
What are the key properties of 4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine has a molecular weight of 307.27 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine is sourced from PubChem (CID 114082857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).