1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea

C12H11FN4OS — CID 2741390

IUPAC1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1ccc[nH]1
InChIInChI=1S/C12H11FN4OS/c13-8-3-5-9(6-4-8)15-12(19)17-16-11(18)10-2-1-7-14-10/h1-7,14H,(H,16,18)(H2,15,17,19)
InChIKeyTYXNOMVMOIHBOW-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.79
Rot. Bonds2

About 1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea

1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea (PubChem CID 2741390) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea
PubChem CID2741390
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1ccc[nH]1
InChIInChI=1S/C12H11FN4OS/c13-8-3-5-9(6-4-8)15-12(19)17-16-11(18)10-2-1-7-14-10/h1-7,14H,(H,16,18)(H2,15,17,19)
InChIKeyTYXNOMVMOIHBOW-UHFFFAOYSA-N
XLogP1.79
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.79
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-(1H-pyrrole-2-carbonylamino)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea (CID 2741390) is 1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)c1ccc[nH]1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea?
The InChIKey is TYXNOMVMOIHBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c13-8-3-5-9(6-4-8)15-12(19)17-16-11(18)10-2-1-7-14-10/h1-7,14H,(H,16,18)(H2,15,17,19).
What are the key properties of 1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea?
1-(4-fluorophenyl)-3-(1H-pyrrole-2-carbonylamino)thiourea has a molecular weight of 278.31 g/mol, XLogP of 1.79, 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-(1H-pyrrole-2-carbonylamino)thiourea is sourced from PubChem (CID 2741390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).