5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide

C18H19ClN6O2S — CID 22777137

IUPAC5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3nnn(CC(C)C)n3)o2)cc1Cl
InChIInChI=1S/C18H19ClN6O2S/c1-10(2)9-25-23-17(22-24-25)21-18(28)20-16(26)15-7-6-14(27-15)12-5-4-11(3)13(19)8-12/h4-8,10H,9H2,1-3H3,(H2,20,21,23,26,28)
InChIKeyUMQVUANSTKYSEQ-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.68
Rot. Bonds5

About 5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide

5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 22777137) has the molecular formula C18H19ClN6O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide
PubChem CID22777137
Molecular FormulaC18H19ClN6O2S
Molecular Weight418.91 g/mol
Exact Mass418.10
IUPAC Name5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3nnn(CC(C)C)n3)o2)cc1Cl
InChIInChI=1S/C18H19ClN6O2S/c1-10(2)9-25-23-17(22-24-25)21-18(28)20-16(26)15-7-6-14(27-15)12-5-4-11(3)13(19)8-12/h4-8,10H,9H2,1-3H3,(H2,20,21,23,26,28)
InChIKeyUMQVUANSTKYSEQ-UHFFFAOYSA-N
XLogP3.68
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide (CID 22777137) is 5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3nnn(CC(C)C)n3)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is UMQVUANSTKYSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2S/c1-10(2)9-25-23-17(22-24-25)21-18(28)20-16(26)15-7-6-14(27-15)12-5-4-11(3)13(19)8-12/h4-8,10H,9H2,1-3H3,(H2,20,21,23,26,28).
What are the key properties of 5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide?
5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 418.91 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 22777137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).