1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea

C16H17FN4S2 — CID 8654152

IUPAC1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
SMILESFc1ccc(NC(=S)NNC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C16H17FN4S2/c17-13-6-8-14(9-7-13)19-16(23)21-20-15(22)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,18,20,22)(H2,19,21,23)
InChIKeyZTVUVRZGKYRVNX-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.73
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea

1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea (PubChem CID 8654152) has the molecular formula C16H17FN4S2 and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
PubChem CID8654152
Molecular FormulaC16H17FN4S2
Molecular Weight348.47 g/mol
Exact Mass348.09
IUPAC Name1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
SMILESFc1ccc(NC(=S)NNC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C16H17FN4S2/c17-13-6-8-14(9-7-13)19-16(23)21-20-15(22)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,18,20,22)(H2,19,21,23)
InChIKeyZTVUVRZGKYRVNX-UHFFFAOYSA-N
XLogP2.73
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.73
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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Related Compounds

1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea
CID 87655378
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-(2-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8618240
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799934
1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 8669067
1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
CID 100749849
4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid
CID 8655317

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea (CID 8654152) is 1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea is Fc1ccc(NC(=S)NNC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The InChIKey is ZTVUVRZGKYRVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4S2/c17-13-6-8-14(9-7-13)19-16(23)21-20-15(22)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea has a molecular weight of 348.47 g/mol, XLogP of 2.73, 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-(2-phenylethylcarbamothioylamino)thiourea is sourced from PubChem (CID 8654152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).