1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea

C21H22FN5OS — CID 8628003

IUPAC1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea
SMILESCN(C)CCNC(=S)NNC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C21H22FN5OS/c1-27(2)12-11-23-21(29)26-25-20(28)17-13-19(14-7-9-15(22)10-8-14)24-18-6-4-3-5-16(17)18/h3-10,13H,11-12H2,1-2H3,(H,25,28)(H2,23,26,29)
InChIKeyWPQKYSIXPBEJCB-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.71
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea

1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea (PubChem CID 8628003) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea
PubChem CID8628003
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea
SMILESCN(C)CCNC(=S)NNC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C21H22FN5OS/c1-27(2)12-11-23-21(29)26-25-20(28)17-13-19(14-7-9-15(22)10-8-14)24-18-6-4-3-5-16(17)18/h3-10,13H,11-12H2,1-2H3,(H,25,28)(H2,23,26,29)
InChIKeyWPQKYSIXPBEJCB-UHFFFAOYSA-N
XLogP2.71
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 2333756
1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea
CID 12938019
1-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-3-pentylthiourea
CID 9220474
N-[2-(dimethylamino)ethyl]-2-(4-propylphenyl)quinoline-4-carboxamide
CID 1261381
2-(3-bromophenyl)-N-[2-(dimethylamino)ethyl]quinoline-4-carboxamide
CID 2367409
1-(2-methoxyethyl)-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea
CID 24819782
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 46541669
N'-[2-(4-fluorophenyl)acetyl]-2-(4-methoxyphenyl)quinoline-4-carbohydrazide
CID 26657004
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
N-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 3471977
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
CID 7940652
N-[2-(diethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 2322323

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea (CID 8628003) is 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea is CN(C)CCNC(=S)NNC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea?
The InChIKey is WPQKYSIXPBEJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-27(2)12-11-23-21(29)26-25-20(28)17-13-19(14-7-9-15(22)10-8-14)24-18-6-4-3-5-16(17)18/h3-10,13H,11-12H2,1-2H3,(H,25,28)(H2,23,26,29).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea?
1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea has a molecular weight of 411.51 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea is sourced from PubChem (CID 8628003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).