1-anilino-3-(3-fluorophenyl)thiourea

C13H12FN3S — CID 2725336

IUPAC1-anilino-3-(3-fluorophenyl)thiourea
SMILESFc1cccc(NC(=S)NNc2ccccc2)c1
InChIInChI=1S/C13H12FN3S/c14-10-5-4-8-12(9-10)15-13(18)17-16-11-6-2-1-3-7-11/h1-9,16H,(H2,15,17,18)
InChIKeyHPVOAIARCOWASA-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.14
Rot. Bonds3

About 1-anilino-3-(3-fluorophenyl)thiourea

1-anilino-3-(3-fluorophenyl)thiourea (PubChem CID 2725336) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-anilino-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-anilino-3-(3-fluorophenyl)thiourea
PubChem CID2725336
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name1-anilino-3-(3-fluorophenyl)thiourea
SMILESFc1cccc(NC(=S)NNc2ccccc2)c1
InChIInChI=1S/C13H12FN3S/c14-10-5-4-8-12(9-10)15-13(18)17-16-11-6-2-1-3-7-11/h1-9,16H,(H2,15,17,18)
InChIKeyHPVOAIARCOWASA-UHFFFAOYSA-N
XLogP3.14
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Diphenylthiourea
CID 700999
Hydrazinecarbothioamide, N-phenyl-
CID 730679
Carbonothioic dihydrazide, 2,2'-diphenyl-
CID 3032337
(2,4-Difluorophenyl)thiourea
CID 2734207
4-Fluorophenylthiourea
CID 693061
1,3-Bis(2-fluorophenyl)-2-thiourea
CID 714569
(3-Fluorophenyl)thiourea
CID 2734799
4-(2,4-Difluorophenyl)-3-thiosemicarbazide
CID 676451
N-(3-Fluorophenyl)hydrazinecarbothioamide
CID 2737499
Hydrazinecarboxamide, N,2-diphenyl-
CID 69299
N,2-Diphenylhydrazinecarbothioamide
CID 775364
N1-(3-fluorophenyl)-2-(tert-butyl)hydrazine-1-carbothioamide
CID 2731799

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-anilino-3-(3-fluorophenyl)thiourea (CID 2725336) is 1-anilino-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-anilino-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-anilino-3-(3-fluorophenyl)thiourea is Fc1cccc(NC(=S)NNc2ccccc2)c1.
What is the InChIKey of 1-anilino-3-(3-fluorophenyl)thiourea?
The InChIKey is HPVOAIARCOWASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c14-10-5-4-8-12(9-10)15-13(18)17-16-11-6-2-1-3-7-11/h1-9,16H,(H2,15,17,18).
What are the key properties of 1-anilino-3-(3-fluorophenyl)thiourea?
1-anilino-3-(3-fluorophenyl)thiourea has a molecular weight of 261.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 2725336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).