1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea

C14H13FN4S2 — CID 3585098

IUPAC1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea
SMILESFc1ccc(NC(=S)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H13FN4S2/c15-10-6-8-12(9-7-10)17-14(21)19-18-13(20)16-11-4-2-1-3-5-11/h1-9H,(H2,16,18,20)(H2,17,19,21)
InChIKeyIUTSQBNYPSYYHI-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.01
Rot. Bonds2

About 1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea

1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea (PubChem CID 3585098) has the molecular formula C14H13FN4S2 and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea
PubChem CID3585098
Molecular FormulaC14H13FN4S2
Molecular Weight320.42 g/mol
Exact Mass320.06
IUPAC Name1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea
SMILESFc1ccc(NC(=S)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H13FN4S2/c15-10-6-8-12(9-7-10)17-14(21)19-18-13(20)16-11-4-2-1-3-5-11/h1-9H,(H2,16,18,20)(H2,17,19,21)
InChIKeyIUTSQBNYPSYYHI-UHFFFAOYSA-N
XLogP3.01
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea (CID 3585098) is 1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea is Fc1ccc(NC(=S)NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea?
The InChIKey is IUTSQBNYPSYYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4S2/c15-10-6-8-12(9-7-10)17-14(21)19-18-13(20)16-11-4-2-1-3-5-11/h1-9H,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea?
1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea has a molecular weight of 320.42 g/mol, XLogP of 3.01, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(phenylcarbamothioylamino)thiourea is sourced from PubChem (CID 3585098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).