1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

C28H42N4S — CID 46373283

IUPAC1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(CCCN(CC)CC)C(=S)Nc3ccc(C)cc3)ccc21
InChIInChI=1S/C28H42N4S/c1-5-17-31-19-8-10-25-21-24(13-16-27(25)31)22-32(20-9-18-30(6-2)7-3)28(33)29-26-14-11-23(4)12-15-26/h11-16,21H,5-10,17-20,22H2,1-4H3,(H,29,33)
InChIKeyWNPFHXCVGGODPD-UHFFFAOYSA-N
MW466.74 g/mol
LogP6.09
Rot. Bonds11

About 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 46373283) has the molecular formula C28H42N4S and a molecular weight of 466.74 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
PubChem CID46373283
Molecular FormulaC28H42N4S
Molecular Weight466.74 g/mol
Exact Mass466.31
IUPAC Name1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(CCCN(CC)CC)C(=S)Nc3ccc(C)cc3)ccc21
InChIInChI=1S/C28H42N4S/c1-5-17-31-19-8-10-25-21-24(13-16-27(25)31)22-32(20-9-18-30(6-2)7-3)28(33)29-26-14-11-23(4)12-15-26/h11-16,21H,5-10,17-20,22H2,1-4H3,(H,29,33)
InChIKeyWNPFHXCVGGODPD-UHFFFAOYSA-N
XLogP6.09
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 46373283) is 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(CCCN(CC)CC)C(=S)Nc3ccc(C)cc3)ccc21.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The InChIKey is WNPFHXCVGGODPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4S/c1-5-17-31-19-8-10-25-21-24(13-16-27(25)31)22-32(20-9-18-30(6-2)7-3)28(33)29-26-14-11-23(4)12-15-26/h11-16,21H,5-10,17-20,22H2,1-4H3,(H,29,33).
What are the key properties of 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea has a molecular weight of 466.74 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 46373283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).