2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide

C31H36N4S — CID 58421819

IUPAC2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide
SMILESCCNC(=S)Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1NCC(C)C
InChIInChI=1S/C31H36N4S/c1-4-32-29(36)19-27-30(33-20-23(2)3)26-17-11-12-18-28(26)34-31(27)35(21-24-13-7-5-8-14-24)22-25-15-9-6-10-16-25/h5-18,23H,4,19-22H2,1-3H3,(H,32,36)(H,33,34)
InChIKeyUKZRIMFJGCRZCM-UHFFFAOYSA-N
MW496.72 g/mol
LogP6.99
Rot. Bonds11

About 2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide

2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide (PubChem CID 58421819) has the molecular formula C31H36N4S and a molecular weight of 496.72 g/mol. Its IUPAC name is 2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide.

Molecular Properties

Compound Name2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide
PubChem CID58421819
Molecular FormulaC31H36N4S
Molecular Weight496.72 g/mol
Exact Mass496.27
IUPAC Name2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide
SMILESCCNC(=S)Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1NCC(C)C
InChIInChI=1S/C31H36N4S/c1-4-32-29(36)19-27-30(33-20-23(2)3)26-17-11-12-18-28(26)34-31(27)35(21-24-13-7-5-8-14-24)22-25-15-9-6-10-16-25/h5-18,23H,4,19-22H2,1-3H3,(H,32,36)(H,33,34)
InChIKeyUKZRIMFJGCRZCM-UHFFFAOYSA-N
XLogP6.99
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide?
The IUPAC name of 2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide (CID 58421819) is 2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide.
What is the SMILES notation for 2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide?
The canonical SMILES for 2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide is CCNC(=S)Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1NCC(C)C.
What is the InChIKey of 2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide?
The InChIKey is UKZRIMFJGCRZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4S/c1-4-32-29(36)19-27-30(33-20-23(2)3)26-17-11-12-18-28(26)34-31(27)35(21-24-13-7-5-8-14-24)22-25-15-9-6-10-16-25/h5-18,23H,4,19-22H2,1-3H3,(H,32,36)(H,33,34).
What are the key properties of 2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide?
2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide has a molecular weight of 496.72 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]-N-ethylethanethioamide is sourced from PubChem (CID 58421819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).