1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione

C14H23NS — CID 122468739

IUPAC1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione
SMILESCC[C@@H](C)CC1=CCCC(CC(=S)CN)=C1
InChIInChI=1S/C14H23NS/c1-3-11(2)7-12-5-4-6-13(8-12)9-14(16)10-15/h5,8,11H,3-4,6-7,9-10,15H2,1-2H3/t11-/m1/s1
InChIKeyGTQFDDQXEKAJOD-LLVKDONJSA-N
MW237.41 g/mol
LogP3.79
Rot. Bonds6

About 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione

1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione (PubChem CID 122468739) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione.

Molecular Properties

Compound Name1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione
PubChem CID122468739
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione
SMILESCC[C@@H](C)CC1=CCCC(CC(=S)CN)=C1
InChIInChI=1S/C14H23NS/c1-3-11(2)7-12-5-4-6-13(8-12)9-14(16)10-15/h5,8,11H,3-4,6-7,9-10,15H2,1-2H3/t11-/m1/s1
InChIKeyGTQFDDQXEKAJOD-LLVKDONJSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione?
The IUPAC name of 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione (CID 122468739) is 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione.
What is the SMILES notation for 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione?
The canonical SMILES for 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione is CC[C@@H](C)CC1=CCCC(CC(=S)CN)=C1.
What is the InChIKey of 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione?
The InChIKey is GTQFDDQXEKAJOD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23NS/c1-3-11(2)7-12-5-4-6-13(8-12)9-14(16)10-15/h5,8,11H,3-4,6-7,9-10,15H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione?
1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione has a molecular weight of 237.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione is sourced from PubChem (CID 122468739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).