5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide

C14H11ClN6O2S — CID 17334481

IUPAC5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
SMILESCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C14H11ClN6O2S/c1-21-19-13(18-20-21)17-14(24)16-12(22)11-7-6-10(23-11)8-2-4-9(15)5-3-8/h2-7H,1H3,(H2,16,17,19,22,24)
InChIKeyMISRFRWAYHUPSN-UHFFFAOYSA-N
MW362.80 g/mol
LogP2.25
Rot. Bonds3

About 5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 17334481) has the molecular formula C14H11ClN6O2S and a molecular weight of 362.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
PubChem CID17334481
Molecular FormulaC14H11ClN6O2S
Molecular Weight362.80 g/mol
Exact Mass362.04
IUPAC Name5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
SMILESCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C14H11ClN6O2S/c1-21-19-13(18-20-21)17-14(24)16-12(22)11-7-6-10(23-11)8-2-4-9(15)5-3-8/h2-7H,1H3,(H2,16,17,19,22,24)
InChIKeyMISRFRWAYHUPSN-UHFFFAOYSA-N
XLogP2.25
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 52.25
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

5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 22777137
N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 4030687
3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 931371
N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 932803
4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 953458
5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3801303
N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 5230073
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 9185003
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
3,5-dichloro-2-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 2024113
5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide
CID 4214638

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide (CID 17334481) is 5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide is Cn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is MISRFRWAYHUPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6O2S/c1-21-19-13(18-20-21)17-14(24)16-12(22)11-7-6-10(23-11)8-2-4-9(15)5-3-8/h2-7H,1H3,(H2,16,17,19,22,24).
What are the key properties of 5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide?
5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 362.80 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17334481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).