[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea

C16H14N6O3S2 — CID 2112750

IUPAC[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1
InChIInChI=1S/C16H14N6O3S2/c17-15(26)21-20-10-12-4-7-14(25-12)11-2-5-13(6-3-11)27(23,24)22-16-18-8-1-9-19-16/h1-10H,(H3,17,21,26)(H,18,19,22)
InChIKeyUYKWMBZZQYPKCP-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.70
Rot. Bonds6

About [[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea

[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea (PubChem CID 2112750) has the molecular formula C16H14N6O3S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is [[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea
PubChem CID2112750
Molecular FormulaC16H14N6O3S2
Molecular Weight402.46 g/mol
Exact Mass402.06
IUPAC Name[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1
InChIInChI=1S/C16H14N6O3S2/c17-15(26)21-20-10-12-4-7-14(25-12)11-2-5-13(6-3-11)27(23,24)22-16-18-8-1-9-19-16/h1-10H,(H3,17,21,26)(H,18,19,22)
InChIKeyUYKWMBZZQYPKCP-UHFFFAOYSA-N
XLogP1.70
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 [[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea (CID 2112750) is [[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1.
What is the InChIKey of [[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea?
The InChIKey is UYKWMBZZQYPKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3S2/c17-15(26)21-20-10-12-4-7-14(25-12)11-2-5-13(6-3-11)27(23,24)22-16-18-8-1-9-19-16/h1-10H,(H3,17,21,26)(H,18,19,22).
What are the key properties of [[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea?
[[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea has a molecular weight of 402.46 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 2112750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).