1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea

C26H33ClN4OS — CID 3170899

IUPAC1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O
InChIInChI=1S/C26H33ClN4OS/c1-4-30(5-2)13-9-12-28-26(33)31(17-20-10-7-6-8-11-20)18-22-15-21-14-19(3)23(27)16-24(21)29-25(22)32/h6-8,10-11,14-16H,4-5,9,12-13,17-18H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyYJDGTIDXJKJBJK-UHFFFAOYSA-N
MW485.10 g/mol
LogP5.10
Rot. Bonds10

About 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea

1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea (PubChem CID 3170899) has the molecular formula C26H33ClN4OS and a molecular weight of 485.10 g/mol. Its IUPAC name is 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea
PubChem CID3170899
Molecular FormulaC26H33ClN4OS
Molecular Weight485.10 g/mol
Exact Mass484.21
IUPAC Name1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O
InChIInChI=1S/C26H33ClN4OS/c1-4-30(5-2)13-9-12-28-26(33)31(17-20-10-7-6-8-11-20)18-22-15-21-14-19(3)23(27)16-24(21)29-25(22)32/h6-8,10-11,14-16H,4-5,9,12-13,17-18H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyYJDGTIDXJKJBJK-UHFFFAOYSA-N
XLogP5.10
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.10
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea with MolForge

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Related Compounds

3-[2-(dimethylamino)ethyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(4-methylphenyl)thiourea
CID 1166152
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169207
1-(2-Dimethylamino-ethyl)-1-(6,8-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-p-tolyl-thiourea
CID 3172528
3-[2-(Diethylamino)ethyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-YL)methyl]-1-phenylthiourea
CID 3172617
3-[3-(Dimethylamino)propyl]-3-[(8-methyl-2-oxo-1H-quinolin-3-YL)methyl]-1-(2-phenylethyl)thiourea
CID 3184444
3-[3-(Dimethylamino)propyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-YL)methyl]-1-(2-phenylethyl)thiourea
CID 3185798
3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3185881
1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3185900
(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioyl]-1,4-diazepan-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529334
(E)-N-[5-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529340
1-(2-Dimethylamino-ethyl)-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-p-tolyl-thiourea
CID 1138260
3-[2-(dimethylamino)ethyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-methylphenyl)thiourea
CID 1141819

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea?
The IUPAC name of 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea (CID 3170899) is 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea.
What is the SMILES notation for 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea?
The canonical SMILES for 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea is CCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O.
What is the InChIKey of 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea?
The InChIKey is YJDGTIDXJKJBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4OS/c1-4-30(5-2)13-9-12-28-26(33)31(17-20-10-7-6-8-11-20)18-22-15-21-14-19(3)23(27)16-24(21)29-25(22)32/h6-8,10-11,14-16H,4-5,9,12-13,17-18H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea?
1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea has a molecular weight of 485.10 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea is sourced from PubChem (CID 3170899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).