1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea

C16H14F2N6O2S2 — CID 18270236

IUPAC1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)C(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H14F2N6O2S2/c17-9-1-5-11(6-2-9)19-15(27)23-21-13(25)14(26)22-24-16(28)20-12-7-3-10(18)4-8-12/h1-8H,(H,21,25)(H,22,26)(H2,19,23,27)(H2,20,24,28)
InChIKeyWWLCVMHYRWJONK-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.30
Rot. Bonds2

About 1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea

1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea (PubChem CID 18270236) has the molecular formula C16H14F2N6O2S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
PubChem CID18270236
Molecular FormulaC16H14F2N6O2S2
Molecular Weight424.46 g/mol
Exact Mass424.06
IUPAC Name1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)C(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H14F2N6O2S2/c17-9-1-5-11(6-2-9)19-15(27)23-21-13(25)14(26)22-24-16(28)20-12-7-3-10(18)4-8-12/h1-8H,(H,21,25)(H,22,26)(H2,19,23,27)(H2,20,24,28)
InChIKeyWWLCVMHYRWJONK-UHFFFAOYSA-N
XLogP1.30
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
CID 681193
1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
CID 9469539
1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea
CID 3839475
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 730484
1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9469163
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9427864
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
CID 9096936
1-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
CID 9469486
2-[(4-fluorophenyl)carbamothioylamino]benzamide
CID 969266
(E)-3-(4-fluorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 920824

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea (CID 18270236) is 1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)C(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea?
The InChIKey is WWLCVMHYRWJONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O2S2/c17-9-1-5-11(6-2-9)19-15(27)23-21-13(25)14(26)22-24-16(28)20-12-7-3-10(18)4-8-12/h1-8H,(H,21,25)(H,22,26)(H2,19,23,27)(H2,20,24,28).
What are the key properties of 1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea has a molecular weight of 424.46 g/mol, XLogP of 1.30, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea is sourced from PubChem (CID 18270236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).