4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione

C11H17NO2S — CID 87840511

IUPAC4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione
SMILESCOC1=C(OC)C(CC(C)N)=CCC1=S
InChIInChI=1S/C11H17NO2S/c1-7(12)6-8-4-5-9(15)11(14-3)10(8)13-2/h4,7H,5-6,12H2,1-3H3
InChIKeyDTCFPPCYUBLGPL-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.93
Rot. Bonds4

About 4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione

4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione (PubChem CID 87840511) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione
PubChem CID87840511
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione
SMILESCOC1=C(OC)C(CC(C)N)=CCC1=S
InChIInChI=1S/C11H17NO2S/c1-7(12)6-8-4-5-9(15)11(14-3)10(8)13-2/h4,7H,5-6,12H2,1-3H3
InChIKeyDTCFPPCYUBLGPL-UHFFFAOYSA-N
XLogP1.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione?
The IUPAC name of 4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione (CID 87840511) is 4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione?
The canonical SMILES for 4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione is COC1=C(OC)C(CC(C)N)=CCC1=S.
What is the InChIKey of 4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione?
The InChIKey is DTCFPPCYUBLGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-7(12)6-8-4-5-9(15)11(14-3)10(8)13-2/h4,7H,5-6,12H2,1-3H3.
What are the key properties of 4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione?
4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione has a molecular weight of 227.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropyl)-2,3-dimethoxycyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87840511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).