1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea

C22H25N3O3S — CID 100734726

IUPAC1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(OC)c2ncccc12)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H25N3O3S/c1-5-16(14-8-10-18(26-2)20(13-14)28-4)24-22(29)25-17-9-11-19(27-3)21-15(17)7-6-12-23-21/h6-13,16H,5H2,1-4H3,(H2,24,25,29)/t16-/m0/s1
InChIKeySSKKVONNORSEJU-INIZCTEOSA-N
MW411.53 g/mol
LogP4.70
Rot. Bonds7

About 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea

1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea (PubChem CID 100734726) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
PubChem CID100734726
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(OC)c2ncccc12)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H25N3O3S/c1-5-16(14-8-10-18(26-2)20(13-14)28-4)24-22(29)25-17-9-11-19(27-3)21-15(17)7-6-12-23-21/h6-13,16H,5H2,1-4H3,(H2,24,25,29)/t16-/m0/s1
InChIKeySSKKVONNORSEJU-INIZCTEOSA-N
XLogP4.70
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100733406
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100733626
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea
CID 100733459
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea
CID 100744577
1-(2-methoxyethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100584118
1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 100596129
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747914
2-ethyl-N-(8-methoxyquinolin-5-yl)butanamide
CID 26823136
1-[1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 133218234
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747195
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea (CID 100734726) is 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The canonical SMILES for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea is CC[C@H](NC(=S)Nc1ccc(OC)c2ncccc12)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The InChIKey is SSKKVONNORSEJU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-5-16(14-8-10-18(26-2)20(13-14)28-4)24-22(29)25-17-9-11-19(27-3)21-15(17)7-6-12-23-21/h6-13,16H,5H2,1-4H3,(H2,24,25,29)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea has a molecular weight of 411.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea is sourced from PubChem (CID 100734726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).