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

C15H15FN4OS2 — CID 8618338

IUPAC1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea
SMILESCOc1ccc(NC(=S)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C15H15FN4OS2/c1-21-11-8-6-10(7-9-11)17-14(22)19-20-15(23)18-13-5-3-2-4-12(13)16/h2-9H,1H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyXWVNQPCLOCRNTK-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.02
Rot. Bonds3

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

1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea (PubChem CID 8618338) has the molecular formula C15H15FN4OS2 and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea
PubChem CID8618338
Molecular FormulaC15H15FN4OS2
Molecular Weight350.44 g/mol
Exact Mass350.07
IUPAC Name1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea
SMILESCOc1ccc(NC(=S)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C15H15FN4OS2/c1-21-11-8-6-10(7-9-11)17-14(22)19-20-15(23)18-13-5-3-2-4-12(13)16/h2-9H,1H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyXWVNQPCLOCRNTK-UHFFFAOYSA-N
XLogP3.02
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468679
1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea
CID 4848252
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-(2-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)methyl]thiourea
CID 166435741
[2-(2-fluoroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658345
1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea
CID 8619679
N-[2-(2-fluoroanilino)-2-oxoethyl]-N'-(4-methoxyphenyl)oxamide
CID 17433816
1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea
CID 26739568
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-(2-fluorophenyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 7933641
1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 53364886

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea (CID 8618338) is 1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea is COc1ccc(NC(=S)NNC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea?
The InChIKey is XWVNQPCLOCRNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4OS2/c1-21-11-8-6-10(7-9-11)17-14(22)19-20-15(23)18-13-5-3-2-4-12(13)16/h2-9H,1H3,(H2,17,19,22)(H2,18,20,23).
What are the key properties of 1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea?
1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea has a molecular weight of 350.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 8618338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).