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

C8H9FN4S2 — CID 681193

IUPAC1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
SMILESNC(=S)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C8H9FN4S2/c9-5-1-3-6(4-2-5)11-8(15)13-12-7(10)14/h1-4H,(H3,10,12,14)(H2,11,13,15)
InChIKeyIUBRKXPNPOHVIY-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.86
Rot. Bonds1

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

1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea (PubChem CID 681193) has the molecular formula C8H9FN4S2 and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
PubChem CID681193
Molecular FormulaC8H9FN4S2
Molecular Weight244.32 g/mol
Exact Mass244.03
IUPAC Name1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
SMILESNC(=S)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C8H9FN4S2/c9-5-1-3-6(4-2-5)11-8(15)13-12-7(10)14/h1-4H,(H3,10,12,14)(H2,11,13,15)
InChIKeyIUBRKXPNPOHVIY-UHFFFAOYSA-N
XLogP0.86
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.86
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-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
2-[(4-fluorophenyl)carbamothioylamino]benzamide
CID 969266
1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
CID 9469539
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
(3R)-3-[[(4-fluorophenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 9085378
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea
CID 3839475
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456

Frequently Asked Questions

What is the IUPAC name of 1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea (CID 681193) is 1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea is NC(=S)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea?
The InChIKey is IUBRKXPNPOHVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN4S2/c9-5-1-3-6(4-2-5)11-8(15)13-12-7(10)14/h1-4H,(H3,10,12,14)(H2,11,13,15).
What are the key properties of 1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea?
1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea has a molecular weight of 244.32 g/mol, XLogP of 0.86, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 681193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).