1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea

C18H14F2N4OS2 — CID 8560600

IUPAC1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C18H14F2N4OS2/c19-12-3-1-11(2-4-12)17-21-15(10-27-17)9-16(25)23-24-18(26)22-14-7-5-13(20)6-8-14/h1-8,10H,9H2,(H,23,25)(H2,22,24,26)
InChIKeyFVZWMJKEZLEQMW-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.65
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea

1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea (PubChem CID 8560600) has the molecular formula C18H14F2N4OS2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea
PubChem CID8560600
Molecular FormulaC18H14F2N4OS2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Name1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C18H14F2N4OS2/c19-12-3-1-11(2-4-12)17-21-15(10-27-17)9-16(25)23-24-18(26)22-14-7-5-13(20)6-8-14/h1-8,10H,9H2,(H,23,25)(H2,22,24,26)
InChIKeyFVZWMJKEZLEQMW-UHFFFAOYSA-N
XLogP3.65
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8560638
(3R)-4,4,4-trifluoro-N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-3-hydroxy-3-methylbutanehydrazide
CID 9076206
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(1H-indol-6-yl)acetamide
CID 39349699
N-(3,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8572766
2-[(1R)-cyclopent-2-en-1-yl]-N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]acetohydrazide
CID 9076369
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
N'-[2-(4-methylanilino)acetyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetohydrazide
CID 78823652
N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9076127
N-(5-chloro-2-pyridinyl)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 34136046
2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
CID 8744734
(2S)-N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-2-phenylpentanehydrazide
CID 9076071
N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide
CID 42925083

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea (CID 8560600) is 1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea is O=C(Cc1csc(-c2ccc(F)cc2)n1)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea?
The InChIKey is FVZWMJKEZLEQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4OS2/c19-12-3-1-11(2-4-12)17-21-15(10-27-17)9-16(25)23-24-18(26)22-14-7-5-13(20)6-8-14/h1-8,10H,9H2,(H,23,25)(H2,22,24,26).
What are the key properties of 1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea has a molecular weight of 404.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 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)-1,3-thiazol-4-yl]acetyl]amino]thiourea is sourced from PubChem (CID 8560600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).