1-amino-5-methylhex-1-ene-3-thione

C7H13NS — CID 174026432

IUPAC1-amino-5-methylhex-1-ene-3-thione
SMILESCC(C)CC(=S)C=CN
InChIInChI=1S/C7H13NS/c1-6(2)5-7(9)3-4-8/h3-4,6H,5,8H2,1-2H3
InChIKeyDXSBCFWVCUXOCK-UHFFFAOYSA-N
MW143.26 g/mol
LogP1.87
Rot. Bonds3

About 1-amino-5-methylhex-1-ene-3-thione

1-amino-5-methylhex-1-ene-3-thione (PubChem CID 174026432) has the molecular formula C7H13NS and a molecular weight of 143.26 g/mol. Its IUPAC name is 1-amino-5-methylhex-1-ene-3-thione.

Molecular Properties

Compound Name1-amino-5-methylhex-1-ene-3-thione
PubChem CID174026432
Molecular FormulaC7H13NS
Molecular Weight143.26 g/mol
Exact Mass143.08
IUPAC Name1-amino-5-methylhex-1-ene-3-thione
SMILESCC(C)CC(=S)C=CN
InChIInChI=1S/C7H13NS/c1-6(2)5-7(9)3-4-8/h3-4,6H,5,8H2,1-2H3
InChIKeyDXSBCFWVCUXOCK-UHFFFAOYSA-N
XLogP1.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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4-ethylidene-2,6-dimethylheptane
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4-methyl-2-oxopentanethial
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3-methylbutanamide
CID 87933309
carbamodithioic acid;propan-2-ol
CID 71434937
6-methylhept-2-en-4-one
CID 54395514
(1Z,3Z)-5-methyl-3-propylhexa-1,3-dien-1-amine
CID 146360767
(3Z)-3-(aminomethylidene)-5-methylhexanoic acid
CID 89122031

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-methylhex-1-ene-3-thione?
The IUPAC name of 1-amino-5-methylhex-1-ene-3-thione (CID 174026432) is 1-amino-5-methylhex-1-ene-3-thione.
What is the SMILES notation for 1-amino-5-methylhex-1-ene-3-thione?
The canonical SMILES for 1-amino-5-methylhex-1-ene-3-thione is CC(C)CC(=S)C=CN.
What is the InChIKey of 1-amino-5-methylhex-1-ene-3-thione?
The InChIKey is DXSBCFWVCUXOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-6(2)5-7(9)3-4-8/h3-4,6H,5,8H2,1-2H3.
What are the key properties of 1-amino-5-methylhex-1-ene-3-thione?
1-amino-5-methylhex-1-ene-3-thione has a molecular weight of 143.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-methylhex-1-ene-3-thione is sourced from PubChem (CID 174026432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).