2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione

C16H17BrN2S2 — CID 136664271

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione
SMILESS=C(Cc1nc(-c2ccc(Br)cc2)cs1)N1CCCCC1
InChIInChI=1S/C16H17BrN2S2/c17-13-6-4-12(5-7-13)14-11-21-15(18-14)10-16(20)19-8-2-1-3-9-19/h4-7,11H,1-3,8-10H2
InChIKeyFXNHADBWILATLX-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.93
Rot. Bonds3

About 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione (PubChem CID 136664271) has the molecular formula C16H17BrN2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione
PubChem CID136664271
Molecular FormulaC16H17BrN2S2
Molecular Weight381.36 g/mol
Exact Mass380.00
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione
SMILESS=C(Cc1nc(-c2ccc(Br)cc2)cs1)N1CCCCC1
InChIInChI=1S/C16H17BrN2S2/c17-13-6-4-12(5-7-13)14-11-21-15(18-14)10-16(20)19-8-2-1-3-9-19/h4-7,11H,1-3,8-10H2
InChIKeyFXNHADBWILATLX-UHFFFAOYSA-N
XLogP4.93
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione (CID 136664271) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione is S=C(Cc1nc(-c2ccc(Br)cc2)cs1)N1CCCCC1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione?
The InChIKey is FXNHADBWILATLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S2/c17-13-6-4-12(5-7-13)14-11-21-15(18-14)10-16(20)19-8-2-1-3-9-19/h4-7,11H,1-3,8-10H2.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione has a molecular weight of 381.36 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethanethione is sourced from PubChem (CID 136664271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).