N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

C17H16Cl2N6O2S — CID 4030687

IUPACN-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1
InChIInChI=1S/C17H16Cl2N6O2S/c1-2-3-8-25-23-16(22-24-25)21-17(28)20-15(26)14-7-6-13(27-14)11-5-4-10(18)9-12(11)19/h4-7,9H,2-3,8H2,1H3,(H2,20,21,23,26,28)
InChIKeyOSYXFYYRVDHIQU-UHFFFAOYSA-N
MW439.33 g/mol
LogP4.17
Rot. Bonds6

About N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 4030687) has the molecular formula C17H16Cl2N6O2S and a molecular weight of 439.33 g/mol. Its IUPAC name is N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
PubChem CID4030687
Molecular FormulaC17H16Cl2N6O2S
Molecular Weight439.33 g/mol
Exact Mass438.04
IUPAC NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1
InChIInChI=1S/C17H16Cl2N6O2S/c1-2-3-8-25-23-16(22-24-25)21-17(28)20-15(26)14-7-6-13(27-14)11-5-4-10(18)9-12(11)19/h4-7,9H,2-3,8H2,1H3,(H2,20,21,23,26,28)
InChIKeyOSYXFYYRVDHIQU-UHFFFAOYSA-N
XLogP4.17
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 9185003
5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 17334481
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4310789
5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 22777137
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
CID 4203974
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4211299
5-(2,4-dichlorophenyl)-N-hexylfuran-2-carboxamide
CID 3764379
N-(2-butyltetrazol-5-yl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 2219067
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17314404
2,4-dichloro-N-(2-propyltetrazol-5-yl)benzamide
CID 649694
(2R)-N-(2-butyltetrazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 7368682

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (CID 4030687) is N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is CCCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1.
What is the InChIKey of N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is OSYXFYYRVDHIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6O2S/c1-2-3-8-25-23-16(22-24-25)21-17(28)20-15(26)14-7-6-13(27-14)11-5-4-10(18)9-12(11)19/h4-7,9H,2-3,8H2,1H3,(H2,20,21,23,26,28).
What are the key properties of N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 439.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 4030687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).