2-bromopentanethioamide

C5H10BrNS — CID 82670253

IUPAC2-bromopentanethioamide
SMILESCCCC(Br)C(N)=S
InChIInChI=1S/C5H10BrNS/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H2,7,8)
InChIKeyLFWFIXOCGHZQGY-UHFFFAOYSA-N
MW196.11 g/mol
LogP1.84
Rot. Bonds3

About 2-bromopentanethioamide

2-bromopentanethioamide (PubChem CID 82670253) has the molecular formula C5H10BrNS and a molecular weight of 196.11 g/mol. Its IUPAC name is 2-bromopentanethioamide.

Molecular Properties

Compound Name2-bromopentanethioamide
PubChem CID82670253
Molecular FormulaC5H10BrNS
Molecular Weight196.11 g/mol
Exact Mass194.97
IUPAC Name2-bromopentanethioamide
SMILESCCCC(Br)C(N)=S
InChIInChI=1S/C5H10BrNS/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H2,7,8)
InChIKeyLFWFIXOCGHZQGY-UHFFFAOYSA-N
XLogP1.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.11
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromohex-1-ene
CID 23328791
heptan-4-yl carbamodithioate
CID 158021173
3-methylhexanethioamide
CID 62266402
1-bromo-1-iodobutane
CID 22138270
2-bromo-3-iodohexane
CID 54541295
2-ethylhexanethioamide
CID 87934878
2-chlorohexanethioamide
CID 174768510
2-aminoheptanethioamide
CID 54382864
2-methylicosanethioamide
CID 23451986
(2,2,2-trifluoroacetyl) 2-bromopentanoate
CID 91085670
ethyl 2-bromo-4-iodobutanoate
CID 58845550
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-propylpentanamide
CID 82983954

Frequently Asked Questions

What is the IUPAC name of 2-bromopentanethioamide?
The IUPAC name of 2-bromopentanethioamide (CID 82670253) is 2-bromopentanethioamide.
What is the SMILES notation for 2-bromopentanethioamide?
The canonical SMILES for 2-bromopentanethioamide is CCCC(Br)C(N)=S.
What is the InChIKey of 2-bromopentanethioamide?
The InChIKey is LFWFIXOCGHZQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNS/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H2,7,8).
What are the key properties of 2-bromopentanethioamide?
2-bromopentanethioamide has a molecular weight of 196.11 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopentanethioamide is sourced from PubChem (CID 82670253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).