5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide

C16H15BrN6O2S — CID 1006392

IUPAC5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C16H15BrN6O2S/c1-2-9-23-21-15(20-22-23)19-16(26)18-14(24)13-8-7-12(25-13)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H2,18,19,21,24,26)
InChIKeyMPPNRIHCUHCBFR-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.23
Rot. Bonds5

About 5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide

5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 1006392) has the molecular formula C16H15BrN6O2S and a molecular weight of 435.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
PubChem CID1006392
Molecular FormulaC16H15BrN6O2S
Molecular Weight435.31 g/mol
Exact Mass434.02
IUPAC Name5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C16H15BrN6O2S/c1-2-9-23-21-15(20-22-23)19-16(26)18-14(24)13-8-7-12(25-13)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H2,18,19,21,24,26)
InChIKeyMPPNRIHCUHCBFR-UHFFFAOYSA-N
XLogP3.23
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.23
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-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide (CID 1006392) is 5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide is CCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1.
What is the InChIKey of 5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is MPPNRIHCUHCBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O2S/c1-2-9-23-21-15(20-22-23)19-16(26)18-14(24)13-8-7-12(25-13)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H2,18,19,21,24,26).
What are the key properties of 5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide?
5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 435.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1006392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).