N-[(E)-3-methylhex-2-en-2-yl]methanethioamide

C8H15NS — CID 118534047

IUPACN-[(E)-3-methylhex-2-en-2-yl]methanethioamide
SMILESCCC/C(C)=C(\C)NC=S
InChIInChI=1S/C8H15NS/c1-4-5-7(2)8(3)9-6-10/h6H,4-5H2,1-3H3,(H,9,10)/b8-7+
InChIKeyVSOOIKGKLBSLIC-BQYQJAHWSA-N
MW157.28 g/mol
LogP2.63
Rot. Bonds4

About N-[(E)-3-methylhex-2-en-2-yl]methanethioamide

N-[(E)-3-methylhex-2-en-2-yl]methanethioamide (PubChem CID 118534047) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is N-[(E)-3-methylhex-2-en-2-yl]methanethioamide.

Molecular Properties

Compound NameN-[(E)-3-methylhex-2-en-2-yl]methanethioamide
PubChem CID118534047
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC NameN-[(E)-3-methylhex-2-en-2-yl]methanethioamide
SMILESCCC/C(C)=C(\C)NC=S
InChIInChI=1S/C8H15NS/c1-4-5-7(2)8(3)9-6-10/h6H,4-5H2,1-3H3,(H,9,10)/b8-7+
InChIKeyVSOOIKGKLBSLIC-BQYQJAHWSA-N
XLogP2.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[(E)-3-methylhex-2-en-2-yl]methanethioamide?
The IUPAC name of N-[(E)-3-methylhex-2-en-2-yl]methanethioamide (CID 118534047) is N-[(E)-3-methylhex-2-en-2-yl]methanethioamide.
What is the SMILES notation for N-[(E)-3-methylhex-2-en-2-yl]methanethioamide?
The canonical SMILES for N-[(E)-3-methylhex-2-en-2-yl]methanethioamide is CCC/C(C)=C(\C)NC=S.
What is the InChIKey of N-[(E)-3-methylhex-2-en-2-yl]methanethioamide?
The InChIKey is VSOOIKGKLBSLIC-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H15NS/c1-4-5-7(2)8(3)9-6-10/h6H,4-5H2,1-3H3,(H,9,10)/b8-7+.
What are the key properties of N-[(E)-3-methylhex-2-en-2-yl]methanethioamide?
N-[(E)-3-methylhex-2-en-2-yl]methanethioamide has a molecular weight of 157.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-methylhex-2-en-2-yl]methanethioamide is sourced from PubChem (CID 118534047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).