1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea

C13H11F2N3O2S2 — CID 8659557

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(OC(F)F)cc1)c1cccs1
InChIInChI=1S/C13H11F2N3O2S2/c14-12(15)20-9-5-3-8(4-6-9)16-13(21)18-17-11(19)10-2-1-7-22-10/h1-7,12H,(H,17,19)(H2,16,18,21)
InChIKeyJRJLTZNDVUPDIM-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.98
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea

1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea (PubChem CID 8659557) has the molecular formula C13H11F2N3O2S2 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea
PubChem CID8659557
Molecular FormulaC13H11F2N3O2S2
Molecular Weight343.38 g/mol
Exact Mass343.03
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(OC(F)F)cc1)c1cccs1
InChIInChI=1S/C13H11F2N3O2S2/c14-12(15)20-9-5-3-8(4-6-9)16-13(21)18-17-11(19)10-2-1-7-22-10/h1-7,12H,(H,17,19)(H2,16,18,21)
InChIKeyJRJLTZNDVUPDIM-UHFFFAOYSA-N
XLogP2.98
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea (CID 8659557) is 1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea is O=C(NNC(=S)Nc1ccc(OC(F)F)cc1)c1cccs1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea?
The InChIKey is JRJLTZNDVUPDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2S2/c14-12(15)20-9-5-3-8(4-6-9)16-13(21)18-17-11(19)10-2-1-7-22-10/h1-7,12H,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea?
1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea has a molecular weight of 343.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(thiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 8659557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).