4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline

C14H20N4S — CID 155732619

IUPAC4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline
SMILESCCCNc1ccc(SNC)cc1-c1cn(C)cn1
InChIInChI=1S/C14H20N4S/c1-4-7-16-13-6-5-11(19-15-2)8-12(13)14-9-18(3)10-17-14/h5-6,8-10,15-16H,4,7H2,1-3H3
InChIKeyODLFEBYZXWERKA-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.14
Rot. Bonds6

About 4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline

4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline (PubChem CID 155732619) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline.

Molecular Properties

Compound Name4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline
PubChem CID155732619
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline
SMILESCCCNc1ccc(SNC)cc1-c1cn(C)cn1
InChIInChI=1S/C14H20N4S/c1-4-7-16-13-6-5-11(19-15-2)8-12(13)14-9-18(3)10-17-14/h5-6,8-10,15-16H,4,7H2,1-3H3
InChIKeyODLFEBYZXWERKA-UHFFFAOYSA-N
XLogP3.14
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline?
The IUPAC name of 4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline (CID 155732619) is 4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline.
What is the SMILES notation for 4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline?
The canonical SMILES for 4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline is CCCNc1ccc(SNC)cc1-c1cn(C)cn1.
What is the InChIKey of 4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline?
The InChIKey is ODLFEBYZXWERKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-4-7-16-13-6-5-11(19-15-2)8-12(13)14-9-18(3)10-17-14/h5-6,8-10,15-16H,4,7H2,1-3H3.
What are the key properties of 4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline?
4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline has a molecular weight of 276.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline is sourced from PubChem (CID 155732619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).