1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea

C20H18ClN3O2S — CID 18871754

IUPAC1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C20H18ClN3O2S/c1-12-3-4-13(2)16(11-12)22-20(27)24-23-19(25)18-10-9-17(26-18)14-5-7-15(21)8-6-14/h3-11H,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyAGYAODIKPJFQKA-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.85
Rot. Bonds3

About 1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea

1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 18871754) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea
PubChem CID18871754
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C20H18ClN3O2S/c1-12-3-4-13(2)16(11-12)22-20(27)24-23-19(25)18-10-9-17(26-18)14-5-7-15(21)8-6-14/h3-11H,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyAGYAODIKPJFQKA-UHFFFAOYSA-N
XLogP4.85
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea (CID 18871754) is 1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is AGYAODIKPJFQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-12-3-4-13(2)16(11-12)22-20(27)24-23-19(25)18-10-9-17(26-18)14-5-7-15(21)8-6-14/h3-11H,1-2H3,(H,23,25)(H2,22,24,27).
What are the key properties of 1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea?
1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 399.90 g/mol, XLogP of 4.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 18871754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).