1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea

C12H11FN4O2S — CID 71517101

IUPAC1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C12H11FN4O2S/c1-14-12(20)17-16-11(19)9-5-10(18)7-4-6(13)2-3-8(7)15-9/h2-5H,1H3,(H,15,18)(H,16,19)(H2,14,17,20)
InChIKeyOCHPAYAPUOQLKE-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.41
Rot. Bonds1

About 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea

1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea (PubChem CID 71517101) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea
PubChem CID71517101
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C12H11FN4O2S/c1-14-12(20)17-16-11(19)9-5-10(18)7-4-6(13)2-3-8(7)15-9/h2-5H,1H3,(H,15,18)(H,16,19)(H2,14,17,20)
InChIKeyOCHPAYAPUOQLKE-UHFFFAOYSA-N
XLogP0.41
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea 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

1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea
CID 167421120
ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219
6-fluoro-N-(4-morpholin-4-ylbutyl)-4-oxo-1H-quinoline-2-carboxamide;methanesulfonic acid
CID 163332628
1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea
CID 8789219
2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 11414541
4,5-difluoro-N-methyl-1H-indole-2-carboxamide
CID 171750600
N-[3-(4-fluorophenoxy)propyl]-4-oxo-1H-quinoline-2-carboxamide
CID 51098622
ethyl 2-(6-fluoro-4-oxo-1H-quinolin-2-yl)acetate
CID 23992270
5-fluoro-N-methyl-1H-indazole-3-carboxamide
CID 110469324
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 2741057
methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 6918825
N-ethyl-4-oxo-1H-quinoline-2-carboxamide
CID 47115379

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea (CID 71517101) is 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1cc(=O)c2cc(F)ccc2[nH]1.
What is the InChIKey of 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea?
The InChIKey is OCHPAYAPUOQLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c1-14-12(20)17-16-11(19)9-5-10(18)7-4-6(13)2-3-8(7)15-9/h2-5H,1H3,(H,15,18)(H,16,19)(H2,14,17,20).
What are the key properties of 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea?
1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea has a molecular weight of 294.31 g/mol, XLogP of 0.41, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea is sourced from PubChem (CID 71517101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).