5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione

C14H16BrN3S2 — CID 106482214

IUPAC5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione
SMILESCc1nc(Cc2nc(=S)c(Br)c(C3CCCC3)[nH]2)cs1
InChIInChI=1S/C14H16BrN3S2/c1-8-16-10(7-20-8)6-11-17-13(9-4-2-3-5-9)12(15)14(19)18-11/h7,9H,2-6H2,1H3,(H,17,18,19)
InChIKeyFSRNZCUOCRBTDJ-UHFFFAOYSA-N
MW370.34 g/mol
LogP4.92
Rot. Bonds3

About 5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106482214) has the molecular formula C14H16BrN3S2 and a molecular weight of 370.34 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione
PubChem CID106482214
Molecular FormulaC14H16BrN3S2
Molecular Weight370.34 g/mol
Exact Mass369.00
IUPAC Name5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione
SMILESCc1nc(Cc2nc(=S)c(Br)c(C3CCCC3)[nH]2)cs1
InChIInChI=1S/C14H16BrN3S2/c1-8-16-10(7-20-8)6-11-17-13(9-4-2-3-5-9)12(15)14(19)18-11/h7,9H,2-6H2,1H3,(H,17,18,19)
InChIKeyFSRNZCUOCRBTDJ-UHFFFAOYSA-N
XLogP4.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidin-6-one
CID 136729648
5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106480285
5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione
CID 106482192
5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione
CID 106482041
5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482052
5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482141
5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106482228
5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106482090
4-(cyclohexylmethyl)-2-methyl-1,3-thiazole
CID 174858890
4-[(4-bromophenyl)methyl]-2-methyl-1,3-thiazole
CID 58762168
4-hydroxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidin-6-one
CID 63611571
5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
CID 106482112

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione (CID 106482214) is 5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione is Cc1nc(Cc2nc(=S)c(Br)c(C3CCCC3)[nH]2)cs1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is FSRNZCUOCRBTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S2/c1-8-16-10(7-20-8)6-11-17-13(9-4-2-3-5-9)12(15)14(19)18-11/h7,9H,2-6H2,1H3,(H,17,18,19).
What are the key properties of 5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 370.34 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).