(E)-5-bromohex-4-enethioamide

C6H10BrNS — CID 131980979

IUPAC(E)-5-bromohex-4-enethioamide
SMILESC/C(Br)=C\CCC(N)=S
InChIInChI=1S/C6H10BrNS/c1-5(7)3-2-4-6(8)9/h3H,2,4H2,1H3,(H2,8,9)/b5-3+
InChIKeyXBSHIFIXENUUBC-HWKANZROSA-N
MW208.12 g/mol
LogP2.35
Rot. Bonds3

About (E)-5-bromohex-4-enethioamide

(E)-5-bromohex-4-enethioamide (PubChem CID 131980979) has the molecular formula C6H10BrNS and a molecular weight of 208.12 g/mol. Its IUPAC name is (E)-5-bromohex-4-enethioamide.

Molecular Properties

Compound Name(E)-5-bromohex-4-enethioamide
PubChem CID131980979
Molecular FormulaC6H10BrNS
Molecular Weight208.12 g/mol
Exact Mass206.97
IUPAC Name(E)-5-bromohex-4-enethioamide
SMILESC/C(Br)=C\CCC(N)=S
InChIInChI=1S/C6H10BrNS/c1-5(7)3-2-4-6(8)9/h3H,2,4H2,1H3,(H2,8,9)/b5-3+
InChIKeyXBSHIFIXENUUBC-HWKANZROSA-N
XLogP2.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromohex-4-enoate
CID 85272039
propyl 5-bromohex-4-enoate
CID 174789322
(2Z)-2-bromo-6-methylhepta-2,5-diene
CID 177405948
(2E)-2-bromo-6-methylhepta-2,5-diene
CID 10899422
(E)-1,3-dibromobut-2-ene
CID 11117390
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
2-bromo-6-methylhepta-1,5-diene
CID 12000295
(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid
CID 10267790
ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate
CID 139909044
4,4-dimethylpentanethioamide
CID 61481159
pentanethioamide;hydrochloride
CID 140974365
(E)-pent-3-enethioamide
CID 15307430

Frequently Asked Questions

What is the IUPAC name of (E)-5-bromohex-4-enethioamide?
The IUPAC name of (E)-5-bromohex-4-enethioamide (CID 131980979) is (E)-5-bromohex-4-enethioamide.
What is the SMILES notation for (E)-5-bromohex-4-enethioamide?
The canonical SMILES for (E)-5-bromohex-4-enethioamide is C/C(Br)=C\CCC(N)=S.
What is the InChIKey of (E)-5-bromohex-4-enethioamide?
The InChIKey is XBSHIFIXENUUBC-HWKANZROSA-N. The full InChI is InChI=1S/C6H10BrNS/c1-5(7)3-2-4-6(8)9/h3H,2,4H2,1H3,(H2,8,9)/b5-3+.
What are the key properties of (E)-5-bromohex-4-enethioamide?
(E)-5-bromohex-4-enethioamide has a molecular weight of 208.12 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromohex-4-enethioamide is sourced from PubChem (CID 131980979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).