1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea

C20H16F2N4S2 — CID 3450278

IUPAC1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C20H16F2N4S2/c21-13-4-8-15(9-5-13)23-19(27)25-17-2-1-3-18(12-17)26-20(28)24-16-10-6-14(22)7-11-16/h1-12H,(H2,23,25,27)(H2,24,26,28)
InChIKeyCYRUPEWRQANIHY-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.58
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea

1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea (PubChem CID 3450278) has the molecular formula C20H16F2N4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
PubChem CID3450278
Molecular FormulaC20H16F2N4S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C20H16F2N4S2/c21-13-4-8-15(9-5-13)23-19(27)25-17-2-1-3-18(12-17)26-20(28)24-16-10-6-14(22)7-11-16/h1-12H,(H2,23,25,27)(H2,24,26,28)
InChIKeyCYRUPEWRQANIHY-UHFFFAOYSA-N
XLogP5.58
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea
CID 2731256
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
1-(2,5-difluorophenyl)-3-phenylthiourea
CID 17263148
N-[3-[(4-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678459
1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 3624960
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
N-[3-[(4-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 3608346
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
CID 53489351

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea (CID 3450278) is 1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea is Fc1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea?
The InChIKey is CYRUPEWRQANIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4S2/c21-13-4-8-15(9-5-13)23-19(27)25-17-2-1-3-18(12-17)26-20(28)24-16-10-6-14(22)7-11-16/h1-12H,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea?
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea has a molecular weight of 414.51 g/mol, XLogP of 5.58, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea is sourced from PubChem (CID 3450278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).