1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea

C19H15F2N5S2 — CID 2731256

IUPAC1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H15F2N5S2/c20-12-4-8-14(9-5-12)22-18(27)25-16-2-1-3-17(24-16)26-19(28)23-15-10-6-13(21)7-11-15/h1-11H,(H4,22,23,24,25,26,27,28)
InChIKeyOXBXGJUAOLHTDW-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.98
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea

1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea (PubChem CID 2731256) has the molecular formula C19H15F2N5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea
PubChem CID2731256
Molecular FormulaC19H15F2N5S2
Molecular Weight415.49 g/mol
Exact Mass415.07
IUPAC Name1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H15F2N5S2/c20-12-4-8-14(9-5-12)22-18(27)25-16-2-1-3-17(24-16)26-19(28)23-15-10-6-13(21)7-11-15/h1-11H,(H4,22,23,24,25,26,27,28)
InChIKeyOXBXGJUAOLHTDW-UHFFFAOYSA-N
XLogP4.98
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312668
1-(4-fluorophenyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 19686070
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
CID 681193
1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 8655631

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea (CID 2731256) is 1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea is Fc1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea?
The InChIKey is OXBXGJUAOLHTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5S2/c20-12-4-8-14(9-5-12)22-18(27)25-16-2-1-3-17(24-16)26-19(28)23-15-10-6-13(21)7-11-15/h1-11H,(H4,22,23,24,25,26,27,28).
What are the key properties of 1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea?
1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea has a molecular weight of 415.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea is sourced from PubChem (CID 2731256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).