1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea

C21H22N4O3S2 — CID 42992296

IUPAC1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea
SMILESCC(C)c1ccc(NC(=S)N/N=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIInChI=1S/C21H22N4O3S2/c1-14(2)15-3-7-17(8-4-15)24-21(29)25-23-13-18-9-12-20(28-18)16-5-10-19(11-6-16)30(22,26)27/h3-14H,1-2H3,(H2,22,26,27)(H2,24,25,29)/b23-13+
InChIKeyOXEVAIHDSXEEDP-YDZHTSKRSA-N
MW442.57 g/mol
LogP4.04
Rot. Bonds6

About 1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea

1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 42992296) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID42992296
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea
SMILESCC(C)c1ccc(NC(=S)N/N=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIInChI=1S/C21H22N4O3S2/c1-14(2)15-3-7-17(8-4-15)24-21(29)25-23-13-18-9-12-20(28-18)16-5-10-19(11-6-16)30(22,26)27/h3-14H,1-2H3,(H2,22,26,27)(H2,24,25,29)/b23-13+
InChIKeyOXEVAIHDSXEEDP-YDZHTSKRSA-N
XLogP4.04
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
4-[5-[[(4-sulfamoylphenyl)hydrazinylidene]methyl]furan-2-yl]benzenesulfonamide
CID 50883679
methyl 4-[5-[[(4-sulfamoylphenyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 50883870
N-[(Z)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiophene-2-carboxamide
CID 9211886
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
CID 74279058
4-ethoxy-N-[(Z)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide
CID 9215163
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1209484
(NE)-N-[[5-(4-propan-2-ylphenyl)furan-2-yl]methylidene]hydroxylamine
CID 19869736
1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 7930544
1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 5418895
1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea (CID 42992296) is 1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea is CC(C)c1ccc(NC(=S)N/N=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is OXEVAIHDSXEEDP-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-14(2)15-3-7-17(8-4-15)24-21(29)25-23-13-18-9-12-20(28-18)16-5-10-19(11-6-16)30(22,26)27/h3-14H,1-2H3,(H2,22,26,27)(H2,24,25,29)/b23-13+.
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea?
1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 442.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 42992296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).