1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea

C18H20FN3OS — CID 9085190

IUPAC1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
SMILESCCCCc1ccc(C(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C18H20FN3OS/c1-2-3-6-13-9-11-14(12-10-13)17(23)21-22-18(24)20-16-8-5-4-7-15(16)19/h4-5,7-12H,2-3,6H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyFQFUQDZPPVPURW-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.80
Rot. Bonds5

About 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea

1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea (PubChem CID 9085190) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
PubChem CID9085190
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
SMILESCCCCc1ccc(C(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C18H20FN3OS/c1-2-3-6-13-9-11-14(12-10-13)17(23)21-22-18(24)20-16-8-5-4-7-15(16)19/h4-5,7-12H,2-3,6H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyFQFUQDZPPVPURW-UHFFFAOYSA-N
XLogP3.80
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)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

1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
1-[[3-(ethoxymethyl)-4-methoxybenzoyl]amino]-3-(2-fluorophenyl)thiourea
CID 9085178
N'-(4-butylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 8968206
[(4-pentylbenzoyl)amino]thiourea
CID 2743438
[(4-hexylbenzoyl)amino]thiourea
CID 86158248
N'-(4-butylbenzoyl)-5-[[3-[[(4-butylbenzoyl)amino]carbamoyl]-4-hydroxyphenyl]methyl]-2-hydroxybenzohydrazide
CID 101304313
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
1-N-(4-ethylphenyl)-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049753
1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9468862
1-(4-butylphenyl)-2-(2-fluorophenyl)ethanone
CID 43337843

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea (CID 9085190) is 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea is CCCCc1ccc(C(=O)NNC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea?
The InChIKey is FQFUQDZPPVPURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-2-3-6-13-9-11-14(12-10-13)17(23)21-22-18(24)20-16-8-5-4-7-15(16)19/h4-5,7-12H,2-3,6H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea?
1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea has a molecular weight of 345.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 9085190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).