(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine

C14H18BrN3S2 — CID 105042185

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
SMILESCC(C)n1ncc(Br)c1C(N)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H18BrN3S2/c1-8(2)18-14(10(15)6-17-18)13(16)12-5-9-7-19-4-3-11(9)20-12/h5-6,8,13H,3-4,7,16H2,1-2H3
InChIKeyYMXPGRDLTOFTIS-UHFFFAOYSA-N
MW372.36 g/mol
LogP4.13
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine (PubChem CID 105042185) has the molecular formula C14H18BrN3S2 and a molecular weight of 372.36 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
PubChem CID105042185
Molecular FormulaC14H18BrN3S2
Molecular Weight372.36 g/mol
Exact Mass371.01
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
SMILESCC(C)n1ncc(Br)c1C(N)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H18BrN3S2/c1-8(2)18-14(10(15)6-17-18)13(16)12-5-9-7-19-4-3-11(9)20-12/h5-6,8,13H,3-4,7,16H2,1-2H3
InChIKeyYMXPGRDLTOFTIS-UHFFFAOYSA-N
XLogP4.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 115835447
[(4-bromo-1-methylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]hydrazine
CID 105342086
(4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 115834814
(4-bromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 105010695
(5-bromo-2-methylthiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 81260640
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-chlorothiophen-2-yl)methanamine
CID 105042104
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(1-methylimidazol-2-yl)methanamine
CID 81261856
(4-bromo-1-propylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105041522
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 105042167
(5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 103394321
2-(5-bromo-3-pyridinyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine
CID 105036782
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-bromothiophen-2-yl)methanamine
CID 105042373

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine (CID 105042185) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine is CC(C)n1ncc(Br)c1C(N)c1cc2c(s1)CCSC2.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine?
The InChIKey is YMXPGRDLTOFTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S2/c1-8(2)18-14(10(15)6-17-18)13(16)12-5-9-7-19-4-3-11(9)20-12/h5-6,8,13H,3-4,7,16H2,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine has a molecular weight of 372.36 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine is sourced from PubChem (CID 105042185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).