3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine

C12H13ClN2S — CID 62668340

IUPAC3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine
SMILESNCCCc1nc(-c2cccc(Cl)c2)cs1
InChIInChI=1S/C12H13ClN2S/c13-10-4-1-3-9(7-10)11-8-16-12(15-11)5-2-6-14/h1,3-4,7-8H,2,5-6,14H2
InChIKeyTWKSKWNZGVGLMN-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.35
Rot. Bonds4

About 3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine

3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine (PubChem CID 62668340) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine
PubChem CID62668340
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine
SMILESNCCCc1nc(-c2cccc(Cl)c2)cs1
InChIInChI=1S/C12H13ClN2S/c13-10-4-1-3-9(7-10)11-8-16-12(15-11)5-2-6-14/h1,3-4,7-8H,2,5-6,14H2
InChIKeyTWKSKWNZGVGLMN-UHFFFAOYSA-N
XLogP3.35
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine (CID 62668340) is 3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine is NCCCc1nc(-c2cccc(Cl)c2)cs1.
What is the InChIKey of 3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine?
The InChIKey is TWKSKWNZGVGLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-10-4-1-3-9(7-10)11-8-16-12(15-11)5-2-6-14/h1,3-4,7-8H,2,5-6,14H2.
What are the key properties of 3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine?
3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine has a molecular weight of 252.77 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62668340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).